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title = {Ternary superconducting hydrides in the La–Mg–H system},
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author = {Grigoriy M. Shutov and Dmitrii V. Semenok and Ivan A. Kruglov and Artem R. Oganov},
}

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}

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@article{PRM2023-Superhydra,
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}


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}
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@article{Flores-Livas2020APerspective,
title = "A perspective on conventional high-temperature superconductors at high pressure: Methods and materials",
journal = "Physics Reports",
volume = "856",
pages = "1 - 78",
year = "2020",
note = "A perspective on conventional high-temperature superconductors at high pressure: Methods and materials",
issn = "0370-1573",
doi = "https://doi.org/10.1016/j.physrep.2020.02.003",
url = "http://www.sciencedirect.com/science/article/pii/S0370157320300363",
author = "José A. Flores-Livas and Lilia Boeri and Antonio Sanna and Gianni Profeta and Ryotaro Arita and Mikhail Eremets",
keywords = "High-pressure chemistry, Hydrides, Conventional superconductivity, Density-functional theory, Structure prediction",
abstract = "Two hydrogen-rich materials, H3S and LaH10, synthesized at megabar pressures, have revolutionized the field of condensed matter physics providing the first glimpse to the solution of the hundred-year-old problem of room temperature superconductivity. The mechanism underlying superconductivity in these exceptional compounds is the conventional electron–phonon coupling. Here we describe recent advances in experimental techniques, superconductivity theory and first-principles computational methods which have made possible these discoveries. This work aims to provide an up-to-date compendium of the available results on superconducting hydrides and explain how the synergy of different methodologies led to extraordinary discoveries in the field. Besides, in an attempt to evidence empirical rules governing superconductivity in binary hydrides under pressure, we discuss general trends in the electronic structure and chemical bonding. The last part of the Review introduces possible strategies to optimize pressure and transition temperatures in conventional superconducting materials as well as future directions in theoretical, computational and experimental research."
}

@article{pickard2020superconducting,
author = {Pickard, Chris J. and Errea, Ion and Eremets, Mikhail I.},
title = {Superconducting Hydrides Under Pressure},
journal = {Annual Review of Condensed Matter Physics},
volume = {11},
number = {1},
pages = {57-76},
year = {2020},
doi = {10.1146/annurev-conmatphys-031218-013413},

URL = { 
        https://doi.org/10.1146/annurev-conmatphys-031218-013413
    
},
eprint = { 
        https://doi.org/10.1146/annurev-conmatphys-031218-013413
    
}
,
    abstract = { The measurement of superconductivity at above 200 K in compressed samples of hydrogen sulfide and in lanthanum hydride at 250 K is reinvigorating the search for conventional high temperature superconductors. At the same time, it exposes a fascinating interplay between theory, computation, and experiment. Conventional superconductivity is well understood, and theoretical tools are available for accurate predictions of the superconducting critical temperature. These predictions depend on knowing the microscopic structure of the material under consideration, which can now be provided by computational first-principles structure predictions. The experiments at the megabar pressures required are extremely challenging, but, for some groups at least, permit the experimental exploration of materials space. We discuss the prospects for the search for new superconductors, ideally at lower pressures. }
}

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author={Errea, Ion
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and Li, Yinwei
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and Zhang, Yunwei
and Ma, Yanming
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publisher={Nature Publishing Group, a division of Macmillan Publishers Limited. All Rights Reserved.},
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}

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@article{oganov2019structure,
	Abstract = {Progress in the discovery of new materials has been accelerated by the development of reliable quantum-mechanical approaches to crystal structure prediction. The properties of a material depend very sensitively on its structure; therefore, structure prediction is the key to computational materials discovery. Structure prediction was considered to be a formidable problem, but the development of new computational tools has allowed the structures of many new and increasingly complex materials to be anticipated. These widely applicable methods, based on global optimization and relying on little or no empirical knowledge, have been used to study crystalline structures, point defects, surfaces and interfaces. In this Review, we discuss structure prediction methods, examining their potential for the study of different materials systems, and present examples of computationally driven discoveries of new materials ---including superhard materials, superconductors and organic materials ---that will enable new technologies. Advances in first-principle structure predictions also lead to a better understanding of physical and chemical phenomena in materials.},
	Author = {Oganov, Artem R. and Pickard, Chris J. and Zhu, Qiang and Needs, Richard J.},
	Da = {2019/05/01},
	Date-Added = {2019-06-05 15:58:52 +0000},
	Date-Modified = {2019-06-05 15:58:52 +0000},
	Doi = {10.1038/s41578-019-MiaoLiu-arxiv-2023epc-LuH0101-8},
	Id = {Oganov2019},
	Isbn = {2058-8437},
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	Ty = {JOUR},
	Url = {https://doi.org/10.1038/s41578-019-0101-8},
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}

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@misc{unstable,
note={We calculate a LiNbO$_3$/LiOsO$_3$ superlattice along [111]
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                  some symmetry is imposed.  With small perturbation,
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}

@misc{SM,
note={{See the Supplementary Information for more details.}}
}

@misc{BBTO,
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@misc{relation,
note={{Our volume criterion is related to the dual nature of couplings between
ferroelectricity and oxygen octahedra rotations discovered in Ref.~\cite{gu2017arxiv}. See more discussion in the Supplementary Materials.}}
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  url = {https://link.aps.org/doi/10.1103/PhysRevB.97.115103}
}


@article{Resta2002JPCM,
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@article{Fei2018,
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@article{PhysRevLett.95.177601,
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@article{XiuliangMa-AM-2017,
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@article {Zhang-PTO-Science-2018,
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@Article{Young-JMCC2016,
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pages  ="4016-4027",
}

  	
@article{NJP2014ELF,
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  abstract={Density functional calculations have been tremendously useful in understanding the microscopic origin of multiferroicity and in quantifying relevant properties in many multiferroics and magnetoelectrics. Here, we focus on a relatively new and promising compound, PbNiO 3 . The structural, electronic and magnetic properties of its two polymorphs, i.e. the orthorhombic structure with space group Pnma and the rhombohedral LiNbO 3 -type structure with space group R 3 c have been studied by using density functional calculations withinDFT + U and hybrid functional schemes. Our data convey an accurate description of the pressure-induced phase transition from the rhombohedral to orthorhombic phase at a predicted critical pressure of 5 GPa in agreement with the measured value of 3 GPa. Both phases show the G-type antiferromagnetic configuration as a magnetic ground state, but differ in the spatial anisotropy associated with nearest-neighbor exchange couplings, which is strongly weakened in the rhombohedral LiNbO 3 -type phase. The predicted large ferroelectric polarization of the rhombohedral phase (Hao et al 2012 Phys. Rev. B 014116) has been re-explored and analyzed in detail using partial density of states, Born effective charge tensors, charge density difference, electron localization function analysis and distortion mode analysis. The asymmetric bonding between the Pb 6s and O 2p orbitals along the [111]-direction is responsible for the polar cationic displacement, giving rise to a predicted large ferroelectric polarization as high as ∼ 100 μ C cm −2 .}
}
	
  	
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	annote = {The characteristic sizes of perovskite ferroelectrics have been examined by mean-field theory in a three dimensional base, leading to a detailed evaluation of the ultimate limits of physical sizes in nanostructured ferroelectrics with the stable polar phase in situations where the influence of depolarizing field can be neglected. Consequently, the dielectric susceptibility of nanostructured ferroelectrics is also derived for a three dimensional case. The size dependencies on the phase transition temperatures of perovskite ferroelectris, such as  BaTiO3,  PbTiO3, and  Pb(Zr0.5Ti0.5)O3, are calculated by considering crystallographic anisotropy. In addition we have numerically evaluated the dielectric coefficient of  Pb(Mg,Nb)O3 near the Curie temperature range based on its microstructure.}
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@article{XFQian-2DMater-2017,
Author = {Wang, Hua and Qian, Xiaofeng},
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Year = {{2017}},
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@article{xu2015ferroelectric,
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@article{TADMOR20022989,
title = "Polarization switching in {PbTiO$_3$}: an ab initio finite element simulation",
journal = "Acta Mater.",
volume = "50",
number = "11",
pages = "2989--3002",
year = "2002",
issn = "1359-6454",
author = "E.B. Tadmor and U.V. Waghmare and G.S. Smith and E. Kaxiras",
keywords = "Computer simulation, Ab initio calculation, Functional ceramics, Ferroelectricity, Polarization switching",
abstract = "A continuum constitutive model for PbTiO3 has been obtained from an effective Hamiltonian which was constructed from ab initio calculations. This model contains the nonlinearities necessary for switching from the ground-state tetragonal phase to the metastable rhombohedral and orthorhombic phases. The constitutive model was incorporated into a finite element formulation in order to study the large length-scale electro-mechanical response of this piezoelectric material. We use this approach to study the hysteresis of single-crystal PbTiO3 as a function of applied electric field and temperature and we analyze the microscopic mechanisms responsible for polarization switching. The model successfully reproduces the qualitative features of a high-strain actuator recently proposed and tested experimentally."
}

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﻿
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At room temperature, 1 ${k_\mathrm{B}T \approx}$ 26 meV.
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@misc{tutorial-pydefect2021,
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@misc{wangvei-defect-formation20211109,
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@misc{ChangChunHe-pyvasp-20211109,
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@Misc{aiida,
author = {{Aiida teams}, },
title = {Aiida-core},
url = {https://github.com/aiidateam/aiida-core},
howpublished = {\url{https://github.com/aiidateam/aiida-core}},
year = {Accessed: 2023-03-10}}

@Misc{aiida_phonopy,
author = {{Aiida-phonopy teams}, },
title = {Aiida-phonopy},
url = {https://github.com/aiida-phonopy/aiida-phonopy},
howpublished = {\url{https://github.com/aiida-phonopy/aiida-phonopy}},
year = {Accessed: 2023-03-10}}

@Misc{sumo,
author = {{Sumo teams}, },
title = {Sumo: Heavyweight plotting tools for ab initio calculations},
url = {https://github.com/SMTG-UCL/sumo},
howpublished = {\url{https://github.com/SMTG-UCL/sumo}},
year = {Accessed: 2023-03-10}}

@Misc{SVM-benchmark,
author = {Fang, Yue-Wen},
title = {SVM benchmark for prediction of band gaps of semiconductors.},
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author = {Fang, Yue-Wen},
title = {Epwtools: a toolkit for pre-processing and post-processing
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}},
year = {Accessed: 2023-03-10}}


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title = {LibAtoms/QUIP molecular dynamics framework},
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year = {Accessed: 2023-03-10}}



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}

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  title = { High thermoelectric performance enabled by convergence of nested conduction bands in Pb7Bi4Se13 with low thermal conductivity },
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}

@article{Errea2020-LaH10Nature,
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  title = { Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride },
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}

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}

@article{troiler2020acsbull-FE,
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}

@article{Junquera2003-Nature,
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@article{Cheema2020-Nature-HfO2,
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  title = { Enhanced ferroelectricity in ultrathin films grown directly on silicon },
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}


@article{Wu2021-ACSNano-2DFE-review,
  author = { Wu, Menghao },
  title = { Two-Dimensional van der Waals Ferroelectrics: Scientific and Technological Opportunities },
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}

@article{LuH_Pickard_CPS,
doi = {10.1088/0256-307X/38/10/107401},
url = {https://dx.doi.org/10.1088/0256-307X/38/10/107401},
year = {2021},
month = {oct},
publisher = {Chinese Physical Society and IOP Publishing Ltd},
volume = {38},
number = {10},
pages = {107401},
author = {Hao Song and Zihan Zhang and Tian Cui and Chris J. Pickard and Vladimir Z. Kresin and Defang Duan},
title = {High Tc Superconductivity in Heavy Rare Earth Hydrides},
journal = {Chinese Physics Letters},
abstract = {Sulfur and lanthanum hydrides under compression display superconducting states with high observed critical temperatures. It has been recently demonstrated that carbonaceous sulfur hydride displays room temperature superconductivity. However, this phenomenon has been observed only at very high pressure. Here, we theoretically search for superconductors with very high critical temperatures, but at much lower pressures. We describe two of such sodalite-type clathrate hydrides, YbH6 and LuH6. These hydrides are metastable and are predicted to superconduct with T c ∼ 145 K at 70 GPa and T c ∼ 273 K at 100 GPa, respectively. This striking result is a consequence of the strong interrelationship between the f states present at the Fermi level, structural stability, and the final T c value. For example, TmH6, with unfilled 4f orbitals, is stable at 50 GPa, but has a relatively low value of T c of 25 K. The YbH6 and LuH6 compounds, with their filled f-shells, exhibit prominent phonon “softening”, which leads to a strong electron-phonon coupling, and as a result, an increase in T c.}
}

@article{Guan2020-AEM-FEreview,
  author = { Guan, Zhao and Hu, He and Shen, Xinwei and Xiang, Pinghua and Zhong, Ni and Chu, Junhao and Duan, Chungang },
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}

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 Kretinin, Andrey V. and Haigh, Sarah J. and Kazakova, Olga and Geim, A. K. and Fal'ko Vladimir I.
 and Gorbachev Roman},
  journal={Nature Nanotechnology},
  pages={1--6},
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  publisher={Nature Publishing Group},
  doi={https://doi.org/10.1038/s41565-022-01072-w},
  url={https://www.nature.com/articles/s41565-022-01072-w}
}

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}

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}

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  title = { Antiferromagnetic Order Breaks Inversion Symmetry in a Metallic Double Perovskite, Pb },
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}

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}

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}

@article{MA2021-SciBulletin-2D-polarmetal,
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journal = {Science Bulletin},
volume = {66},
number = {3},
pages = {233-242},
year = {2021},
issn = {2095-9273},
doi = {https://doi.org/10.1016/j.scib.2020.09.010},
url = {https://www.sciencedirect.com/science/article/pii/S2095927320305892},
author = {Xing-Yu Ma and Hou-Yi Lyu and Kuan-Rong Hao and Yi-Ming Zhao and Xiaofeng Qian and Qing-Bo Yan and Gang Su},
}

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}

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}


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}


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  title = {Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity},
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}

@article{Geballe2018-AngChem-LaH-synthesis,
  title={Synthesis and stability of lanthanum superhydrides},
  author={Geballe, Zachary M and Liu, Hanyu and Mishra, Ajay K and Ahart, Muhtar and Somayazulu, Maddury and Meng, Yue and Baldini, Maria and Hemley, Russell J},
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  publisher={Wiley Online Library},
    doi = {10.1002/anie.201709970},
  url = {http://doi.org/10.1002/anie.201709970},
}

@article{LaH10-PRL2019-Somayazulu,
  title = {Evidence for Superconductivity above 260 K in Lanthanum Superhydride at Megabar Pressures},
  author = {Somayazulu, Maddury and Ahart, Muhtar and Mishra, Ajay K. and Geballe, Zachary M. and Baldini, Maria and Meng, Yue and Struzhkin, Viktor V. and Hemley, Russell J.},
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}

@article{Drozdov2019-La-H-Nature,
  author = { Drozdov, A. P. and Kong, P. P. and Minkov, V. S. and Besedin, S. P. and Kuzovnikov, M. A. and Mozaffari, S. and Balicas, L. and Balakirev, F. F. and Graf, D. E. and Prakapenka, V. B. and Greenberg, E. and Knyazev, D. A. and Tkacz, M. and Eremets, M. I. },
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  journal = { Nature },
  year = { 2019 },
  volume = { 569 },
  issue = { 7757 },
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}

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  title = { Superconductivity up to 243 K in the yttrium-hydrogen system under high pressure },
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}

@article{Drozdov2015-H3S-Nature,
  author = { Drozdov, A. P. and Eremets, M. I. and Troyan, I. A. and Ksenofontov, V. and Shylin, S. I. },
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  journal = { Nature },
  year = { 2015 },
  volume = { 525 },
  issue = { 7567 },
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}


@article{Troyan2021-YH6-AdvMater,
  author = { Troyan, Ivan A. and Semenok, Dmitrii V. and Kvashnin, Alexander G. and Sadakov, Andrey V. and Sobolevskiy, Oleg A. and Pudalov, Vladimir M. and Ivanova, Anna G. and Prakapenka, Vitali B. and Greenberg, Eran and Gavriliuk, Alexander G. and Lyubutin, Igor S. and Struzhkin, Viktor V. and Bergara, Aitor and Errea, Ion and Bianco, Raffaello and Calandra, Matteo and Mauri, Francesco and Monacelli, Lorenzo and Akashi, Ryosuke and Oganov, Artem R. },
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  year = { 2021 },
  volume = { 33 },
  issue = { 15 },
  pages = { 2006832 },
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  url = {http://doi.org/10.1002/adma.202006832},
}

@article{Semenok2021-La-Y-H-Oganov,
  author = { Semenok, Dmitrii V. and Troyan, Ivan A. and Ivanova, Anna G. and Kvashnin, Alexander G. and Kruglov, Ivan A. and Hanfland, Michael and Sadakov, Andrey V. and Sobolevskiy, Oleg A. and Pervakov, Kirill S. and Lyubutin, Igor S. and Glazyrin, Konstantin V. and Giordano, Nico and Karimov, Denis N. and Vasiliev, Alexander L. and Akashi, Ryosuke and Pudalov, Vladimir M. and Oganov, Artem R. },
  title = { Superconductivity at 253 K in lanthanum--yttrium ternary hydrides },
  journal = { Materials Today },
  year = { 2021 },
  volume = { 48 },
  pages = { 18--28 },
  doi = {10.1016/j.mattod.2021.03.025},
  url = {http://doi.org/10.1016/j.mattod.2021.03.025},
}

@article{Wang2021-HPSTAR-review-hyrides,
  author = { Wang, Dong and Ding, Yang and Mao, Ho-Kwang },
  title = { Future Study of Dense Superconducting Hydrides at High Pressure },
  journal = { Materials },
  year = { 2021 },
  volume = { 14 },
  issue = { 24 },
  pages = { 7563 },
  doi = {10.3390/ma14247563},
  url = {http://doi.org/10.3390/ma14247563},
}

@article{Zhang2021-review-ternary,
author = {Zhang, Xiaohua and Zhao, Yaping and Yang, Guochun},
title = {Superconducting ternary hydrides under high pressure},
journal = {WIREs Computational Molecular Science},
year = {2021},
volume = {n/a},
number = {n/a},
pages = {e1582},
doi = {https://doi.org/10.1002/wcms.1582},
url = {https://wires.onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1582},
}

@article{WendiZHAO-NSR2023,
    author = {Zhao, Wendi and Huang, Xiaoli and Zhang, Zihan and Chen, Su and Du, Mingyang and Duan, Defang and Cui, Tian},
    title = {Superconducting ternary hydrides: progress and challenges},
    journal = {National Science Review},
    volume = {11},
    number = {7},
    pages = {nwad307},
    year = {2023},
    month = {12},
    abstract = {Since the discovery of the high-temperature superconductors H3S and LaH10 under high pressure, compressed hydrides have received extensive attention as promising candidates for room-temperature superconductors. As a result of current high-pressure theoretical and experimental studies, it is now known that almost all the binary hydrides with a high superconducting transition temperature (Tc) require extremely high pressure to remain stable, hindering any practical application. In order to further lower the stable pressure and improve superconductivity, researchers have started exploring ternary hydrides and had many achievements in recent years. Here, we discuss recent progress in ternary hydrides, aiming to deepen the understanding of the key factors regulating the structural stability and superconductivity of ternary hydrides, such as structural motifs, bonding features, electronic structures, electron–phonon coupling, etc. Furthermore, the current issues and challenges of superconducting ternary hydrides are presented, together with the prospects and opportunities for future research.},
    issn = {2095-5138},
    doi = {10.1093/nsr/nwad307},
    url = {https://doi.org/10.1093/nsr/nwad307},
    eprint = {https://academic.oup.com/nsr/article-pdf/11/7/nwad307/58227815/nwad307.pdf},
}

@article{LU-BaH22007,
title = {Ab initio prediction of high-pressure structural phase transition in BaH2},
journal = {Journal of Alloys and Compounds},
volume = {446-447},
pages = {405-408},
year = {2007},
note = {Proceedings of the International Symposium on Metal-Hydrogen Systems, Fundamentals and Applications (MH2006)},
issn = {0925-8388},
doi = {https://doi.org/10.1016/j.jallcom.2006.12.103},
url = {https://www.sciencedirect.com/science/article/pii/S0925838806022249},
author = {Wei Luo and Rajeev Ahuja},
keywords = {Metal hydrides, Phase transition, High-pressure},
abstract = {We have performed ab initio electronic structure calculations to calculate the structural properties and high-pressure phase transition in Barium dihydride (BaH2). Our results show that BaH2 crystallizes the orthorhombic phase (CoSi2-type structure) with Pnma space group at ambient conditions. A phase transition to the hexagonal (Ni2In-type structure) with P63/mmc space group is found at pressure around 4GPa. At the phase transition, the coordination number of hydrogen increases from 9 to 11 and the average bond length of BaH increases. The results show a band gap of 2.9eV for orthorhombic and 1.8eV for hexagonal phase. In addition, it was also found that more energy is required to desorb hydrogen atom from high-pressure phase as compared to ambient phase.}
}

@article{YingSUN-NSR2023,
    author = {Sun, Ying and Zhong, Xin and Liu, Hanyu and Ma, Yanming},
    title = {Clathrate metal superhydrides under high-pressure conditions: enroute to room-temperature superconductivity},
    journal = {National Science Review},
    volume = {11},
    number = {7},
    pages = {nwad270},
    year = {2023},
    month = {10},
    issn = {2095-5138},
    doi = {10.1093/nsr/nwad270},
    url = {https://doi.org/10.1093/nsr/nwad270},
    eprint = {https://academic.oup.com/nsr/article-pdf/11/7/nwad270/58227797/nwad270.pdf},
}

@article{Bennett2012-FE,
  author = { Bennett, Joseph W. },
  title = { Discovery and Design of Functional Materials: Integration of Database Searching and First Principles Calculations },
  journal = { Physics Procedia },
  year = { 2012 },
  volume = { 34 },
  pages = { 14--23 },
  doi = {10.1016/j.phpro.2012.05.003},
  url = {http://doi.org/10.1016/j.phpro.2012.05.003},
}


@article{Smidt2020,
  author = { Smidt, Tess E. and Mack, Stephanie A. and Reyes-Lillo, Sebastian E. and Jain, Anubhav and Neaton, Jeffrey B. },
  title = { An automatically curated first-principles database of ferroelectrics },
  journal = { Sci Data },
  year = { 2020 },
  volume = { 7 },
  issue = { 1 },
  pages = { 3040 },
  doi = {10.1038/s41597-020-0407-9},
  url = {http://doi.org/10.1038/s41597-020-0407-9},
}


@article{Garrity2018-FE,
  title = {High-throughput first-principles search for new ferroelectrics},
  author = {Garrity, Kevin F.},
  journal = {Phys. Rev. B},
  volume = {97},
  issue = {2},
  pages = {024115},
  numpages = {7},
  year = {2018},
  month = {Jan},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.97.024115},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.97.024115}
}

@article{Balachandran2017,
  author = { Balachandran, Prasanna V. and Shearman, Toby and Theiler, James and Lookman, Turab },
  title = { Predicting displacements of octahedral cations in ferroelectric perovskites using machine learning },
  journal = { Acta Crystallogr B Struct Sci Cryst Eng Mater },
  year = { 2017 },
  volume = { 73 },
  issue = { 5 },
  pages = { 962--967 },
  doi = {10.1107/S2052520617011945},
  url = {http://doi.org/10.1107/S2052520617011945},
}

@article{Lu2019-SmallMethods,
  author = { Lu, Shuaihua and Zhou, Qionghua and Ma, Liang and Guo, Yilv and Wang, Jinlan },
  title = { Rapid Discovery of Ferroelectric Photovoltaic Perovskites and Material Descriptors via Machine Learning },
  journal = { Small Methods },
  year = { 2019 },
  volume = { 3 },
  issue = { 11 },
  pages = { 1900360 },
  doi = {10.1002/smtd.201900360},
  url = {http://doi.org/10.1002/smtd.201900360},
}


@article{DiCataldo2022-LaBH8-npj,
  author = { Di Cataldo, Simone and von der Linden, Wolfgang and Boeri, Lilia },
  title = { First-principles search of hot superconductivity in La-X-H ternary hydrides },
  journal = { npj Comput Mater },
  year = { 2022 },
  volume = { 8 },
  number = { 2 },
  doi = {10.1038/s41524-021-00691-6},
  url = {http://doi.org/10.1038/s41524-021-00691-6},
}

@article{PRB2021-LaBH8-DiCataldo,
  title = {$\mathrm{La}{\mathrm{BH}}_{8}$: Towards high-${T}_{c}$ low-pressure superconductivity in ternary superhydrides},
  author = {Di Cataldo, Simone and Heil, Christoph and von der Linden, Wolfgang and Boeri, Lilia},
  journal = {Phys. Rev. B},
  volume = {104},
  issue = {2},
  pages = {L020511},
  numpages = {6},
  year = {2021},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.104.L020511},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.104.L020511}
}


@article{Hirsch2021,
  author = { Hirsch, J. E. and Marsiglio, F. },
  title = { Unusual width of the superconducting transition in a hydride },
  journal = { Nature },
  year = { 2021 },
  volume = { 596 },
  issue = { 7873 },
  pages = { E9--E10 },
  doi = {10.1038/s41586-021-03595-z},
  url = {http://doi.org/10.1038/s41586-021-03595-z},
}

@article{Hirsch-non-Ts-in-hydrides-PRB2021,
  title = {Nonstandard superconductivity or no superconductivity in hydrides under high pressure},
  author = {Hirsch, J. E. and Marsiglio, F.},
  journal = {Phys. Rev. B},
  volume = {103},
  issue = {13},
  pages = {134505},
  numpages = {12},
  year = {2021},
  month = {Apr},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.103.134505},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.103.134505}
}

@article{GaoMiao-PRB2021-KB2H8,
  title = {Phonon-mediated high-temperature superconductivity in the ternary borohydride ${\mathrm{KB}}_{2}{\mathrm{H}}_{8}$ under pressure near 12 GPa},
  author = {Gao, Miao and Yan, Xun-Wang and Lu, Zhong-Yi and Xiang, Tao},
  journal = {Phys. Rev. B},
  volume = {104},
  issue = {10},
  pages = {L100504},
  numpages = {5},
  year = {2021},
  month = {Sep},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.104.L100504},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.104.L100504}
}


@article{Errea-PRL2013-SSCHA,
  title = {First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds},
  author = {Errea, Ion and Calandra, Matteo and Mauri, Francesco},
  journal = {Phys. Rev. Lett.},
  volume = {111},
  issue = {17},
  pages = {177002},
  numpages = {5},
  year = {2013},
  month = {Oct},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.111.177002},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.111.177002}
}


@article{Errea-PRB2014-SSCHA,
  title = {Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides},
  author = {Errea, Ion and Calandra, Matteo and Mauri, Francesco},
  journal = {Phys. Rev. B},
  volume = {89},
  issue = {6},
  pages = {064302},
  numpages = {16},
  year = {2014},
  month = {Feb},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.89.064302},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.89.064302}
}

@article{Bianco-PRB2017-SSCHA,
  title = {Second-order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: Theory and stochastic implementation},
  author = {Bianco, Raffaello and Errea, Ion and Paulatto, Lorenzo and Calandra, Matteo and Mauri, Francesco},
  journal = {Phys. Rev. B},
  volume = {96},
  issue = {1},
  pages = {014111},
  numpages = {26},
  year = {2017},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.96.014111},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.96.014111}
}

@article{Monacelli-PRB2018-SSCHA,
  title = {Pressure and stress tensor of complex anharmonic crystals within the stochastic self-consistent harmonic approximation},
  author = {Monacelli, Lorenzo and Errea, Ion and Calandra, Matteo and Mauri, Francesco},
  journal = {Phys. Rev. B},
  volume = {98},
  issue = {2},
  pages = {024106},
  numpages = {17},
  year = {2018},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.98.024106},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.98.024106}
}

@article{Monacelli-JPCM2021-SSCHA,
	doi = {10.1088/1361-648x/ac066b},
	url = {https://doi.org/10.1088/1361-648x/ac066b},
	year = 2021,
	month = {jul},
	publisher = {{IOP} Publishing},
	volume = {33},
	number = {36},
	pages = {363001},
	author = {Lorenzo Monacelli and Raffaello Bianco and Marco Cherubini and Matteo Calandra and Ion Errea and Francesco Mauri},
	title = {The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects},
	journal = {Journal of Physics: Condensed Matter},
}

@article{Jain2013-MaterProject,
  author = { Jain, Anubhav and Ong, Shyue Ping and Hautier, Geoffroy and Chen, Wei and Richards, William Davidson and Dacek, Stephen and Cholia, Shreyas and Gunter, Dan and Skinner, David and Ceder, Gerbrand and Persson, Kristin A. },
  title = { Commentary: The Materials Project: A materials genome approach to accelerating materials innovation },
  journal = { APL Materials },
  year = { 2013 },
  volume = { 1 },
  issue = { 1 },
  pages = { 011002 },
  doi = {10.1063/1.4812323},
  url = {http://doi.org/10.1063/1.4812323},
}

@article{Kirklin2015-OQMD-npjcpmpumats,
  author = { Kirklin, Scott and Saal, James E and Meredig, Bryce and Thompson, Alex and Doak, Jeff W and Aykol, Muratahan and R\"uhl, Stephan and Wolverton, Chris },
  title = { The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies },
  journal = { npj Comput Mater },
  year = { 2015 },
  volume = { 1 },
  issue = { 1 },
  pages = { 864 },
  doi = {10.1038/npjcompumats.2015.10},
  url = {http://doi.org/10.1038/npjcompumats.2015.10},
}

@article{vanSetten2018pseudodojo,
  doi = {10.1016/j.cpc.2018.01.012},
  year = {2018},
  month = may,
  publisher = {Elsevier {BV}},
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  pages = {39--54},
  author = {M.J. van Setten and M. Giantomassi and E. Bousquet and M.J. Verstraete and D.R. Hamann and X. Gonze and G.-M. Rignanese},
  title = {The {PseudoDojo}: Training and grading a 85 element optimized norm-conserving pseudopotential table},
  journal = {Comput. Phys. Commun.}
}

@article{DFPT,
  title = {Phonons and related crystal properties from density-functional perturbation theory},
  author = {Baroni, Stefano and de Gironcoli, Stefano and Dal Corso, Andrea and Giannozzi, Paolo},
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  volume = {73},
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  numpages = {0},
  year = {2001},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/RevModPhys.73.515},
  url = {https://link.aps.org/doi/10.1103/RevModPhys.73.515}
}
@article{DFPTU1,
  title = {Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials},
  author = {Floris, A. and Timrov, I. and Himmetoglu, B. and Marzari, N. and de Gironcoli, S. and Cococcioni, M.},
  journal = {Phys. Rev. B},
  volume = {101},
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  numpages = {16},
  year = {2020},
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  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.101.064305},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.101.064305}
}
@article{DFPTU2,
  title = {Vibrational properties of MnO and NiO from DFT $+\phantom{\rule{0.28em}{0ex}}U$-based density functional perturbation theory},
  author = {Floris, A. and de Gironcoli, S. and Gross, E. K. U. and Cococcioni, M.},
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  volume = {84},
  issue = {16},
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  numpages = {4},
  year = {2011},
  month = {Oct},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.84.161102},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.84.161102}
}

@article{Swee2018-LOO-pressure,
  author = { Paredes Aulestia, Esteban I. and Cheung, Yiu Wing and Fang, Yue-Wen and He, Jianfeng and Yamaura, Kazunari and Lai, Kwing To and Goh, Swee K. and Chen, Hanghui },
  title = { Pressure-induced enhancement of non-polar to polar transition temperature in metallic $LiOsO_3$ },
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  year = { 2018 },
  volume = { 113 },
  issue = { 1 },
  pages = { 012902 },
  doi = {10.1063/1.5035133},
  url = {http://doi.org/10.1063/1.5035133},
}

@article{spglib-togo2018,
  title={$$\backslash$texttt $\{$Spglib$\}$ $: a software library for crystal symmetry search},
  author={Togo, Atsushi and Tanaka, Isao},
  journal={arXiv preprint arXiv:1808.01590},
  year={2018},
  doi={10.48550/arXiv.1808.01590},
  url={https://doi.org/10.48550/arXiv.1808.01590}
}

@article{AMTC6_fang,
  author = { Fang, Yue-Wen and Atsushi, Togo  and Isao, Tanaka },
  title = { Lattice Thermal Conductivities of Group-IV, V, VI based Semiconductors},
  journal = { AMTC Letters},
  year = { 2019 },
  volume = { 6 },
  pages = { n/a },
  url = {https://github.com/yw-fang/yw-fang.github.io/blob/master/conferences-info/amtc6-Nagoya-June2019-abstract.pdf},
}

@article{Shen-OSEP-FE-application2019,
author = {Shen, Yang and Cai, Jia and Ding, Hang-Chen and Shen, Xin-Wei and Fang, Yue-Wen and Tong, Wen-Yi and Wan, Xian-Gang and Zhao, Qingbiao and Duan, Chun-Gang},
title = {Role of Lone-Pairs in Driving Ferroelectricity of Perovskite Oxides: An Orbital Selective External Potential Study},
journal = {Advanced Theory and Simulations},
volume = {2},
number = {6},
pages = {1900029},
doi = {https://doi.org/10.1002/adts.201900029},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.201900029},
year = {2019}
}

@article{Kanasugi-doped-STO-PRB2019,
  title = {Multiorbital ferroelectric superconductivity in doped ${\mathrm{SrTiO}}_{3}$},
  author = {Kanasugi, Shota and Yanase, Youichi},
  journal = {Phys. Rev. B},
  volume = {100},
  issue = {9},
  pages = {094504},
  numpages = {12},
  year = {2019},
  month = {Sep},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.100.094504},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.100.094504}
}

@article{JiajiMA2021-NC,
  author = { Ma, Jiaji and Yang, Ruihan and Chen, Hanghui },
  title = { A large modulation of electron-phonon coupling and an emergent superconducting dome in doped strong ferroelectrics },
  journal = { Nat Commun },
  year = { 2021 },
  volume = { 12 },
  issue = { 1 },
  pages = { 1175 },
  doi = {10.1038/s41467-021-22541-1},
  url = {http://doi.org/10.1038/s41467-021-22541-1},
}

@article{QE-2017,
  author={P Giannozzi and O Andreussi and T Brumme and O Bunau and M Buongiorno Nardelli
  and M Calandra and R Car and C Cavazzoni and D Ceresoli and M Cococcioni and N Colonna
  and I Carnimeo and A Dal Corso and S de Gironcoli and P Delugas and R A DiStasio Jr and A Ferretti
  and A Floris and G Fratesi and G Fugallo and R Gebauer and U Gerstmann and F Giustino and T Gorni
  and J Jia and M Kawamura and H-Y Ko and A Kokalj and E Küçükbenli and M Lazzeri and M Marsili
  and N Marzari and F Mauri and N L Nguyen and H-V Nguyen and A Otero-de-la-Roza and L Paulatto
  and S Poncé and D Rocca and R Sabatini and B Santra and M Schlipf and A P Seitsonen
  and A Smogunov and I Timrov and T Thonhauser and P Umari and N Vast and X Wu and S Baroni},
  title={Advanced capabilities for materials modelling with QUANTUM ESPRESSO},
  journal={Journal of Physics: Condensed Matter},
  volume={29},
  number={46},
  pages={465901},
  url={http://stacks.iop.org/0953-8984/29/i=46/a=465901},
  year={2017},
}

@article{QE-2009,
    Author = {Paolo Giannozzi and Stefano Baroni and Nicola Bonini and Matteo Calandra and Roberto Car
 and Carlo Cavazzoni and Davide Ceresoli and Guido L Chiarotti and Matteo Cococcioni and Ismaila Dabo
 and Andrea {Dal Corso} and Stefano de Gironcoli and Stefano Fabris and Guido Fratesi and Ralph Gebauer
 and Uwe Gerstmann and Christos Gougoussis and Anton Kokalj and Michele Lazzeri and Layla Martin-Samos
 and Nicola Marzari and Francesco Mauri and Riccardo Mazzarello and Stefano Paolini and Alfredo Pasquarello
 and Lorenzo Paulatto and Carlo Sbraccia and Sandro Scandolo and Gabriele Sclauzero and Ari P Seitsonen
 and Alexander Smogunov and Paolo Umari and Renata M Wentzcovitch},
    Journal = {Journal of Physics: Condensed Matter},
    Number = {39},
    Pages = {395502 (19pp)},
    Title = {QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials},
    Url = {http://www.quantum-espresso.org},
    Volume = {21},
    Year = {2009}}

@article{Belli2021-network-value-NC,
  author = { Belli, Francesco and Novoa, Trinidad and Contreras-Garc\'{\i}a, J. and Errea, Ion },
  title = { Strong correlation between electronic bonding network and critical temperature in hydrogen-based superconductors },
  journal = { Nat Commun },
  year = { 2021 },
  volume = { 12 },
  issue = { 1 },
  pages = { 1748 },
  doi = {10.1038/s41467-021-25687-0},
  url = {http://doi.org/10.1038/s41467-021-25687-0},
}

@Article{Network-Trinidad2024,
author ="Novoa, Trinidad and di Mauro, Matías E. and Inostroza, Diego and El Haloui, Kaoutar and Sisourat, Nicolas and Maday, Yvon and Contreras-García, Julia",
title  ="TcESTIME: predicting high-temperature hydrogen-based superconductors",
journal  ="Chem. Sci.",
year  ="2024",
pages  ="-",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D4SC04465G",
url  ="http://dx.doi.org/10.1039/D4SC04465G",
}

@misc{Adam-design-quaternary2024-PNAS,
author = {Adam Denchfield  and Hyowon Park  and Russell J. Hemley },
title = {Designing multicomponent hydrides with potential high Tc superconductivity},
journal = {Proceedings of the National Academy of Sciences},
volume = {121},
number = {45},
pages = {e2413096121},
year = {2024},
doi = {10.1073/pnas.2413096121},
}

@article{ML-Eliashberg2022npj,
  author = { Xie, S. R. and Quan, Y. and Hire, A. C. and Deng, B. and DeStefano, J. M. and Salinas, I. and Shah, U. S. and Fanfarillo, L. and Lim, J. and Kim, J. and Stewart, G. R. and Hamlin, J. J. and Hirschfeld, P. J. and Hennig, R. G. },
  title = { Machine learning of superconducting critical temperature from Eliashberg theory },
  journal = { npj Comput Mater },
  year = { 2022 },
  volume = { 8 },
  issue = { 1 },
  pages = { 074502 },
  doi = {10.1038/s41524-021-00666-7},
  url = {http://doi.org/10.1038/s41524-021-00666-7},
}



@article{MaterTodayPhy2024-ML-superconductors,
title = {Unveiling future superconductors through machine learning},
journal = {Materials Today Physics},
volume = {43},
pages = {101384},
year = {2024},
issn = {2542-5293},
doi = {10.1016/j.mtphys.2024.101384},
url = {https://www.sciencedirect.com/science/article/pii/S2542529324000609},
author = {Zihao Bai and Mangladeep Bhullar and Akinwumi Akinpelu and Yansun Yao},
keywords = {Superconductivity, Machine learning, Superhydrides, High-throughput computing, First principles calculations},
abstract = {The recent discovery of superconductivity above 200 K in hydrides of sulfur and lanthanum under high pressure marked a significant advance toward the realization of room-temperature superconductivity. While binary hydrides have almost been completely studied theoretically, experimental evidence suggests that the next breakthrough in finding high-temperature and low-pressure limits is likely connected with ternary and higher hydrides. Unlike the traditional synthesis-test-repeat approach, experimental discovery of superhydrides under high pressure often follows prior theoretical predictions. In this Minireview, we describe how various artificial intelligence schemes enable and enrich each stage of the discovery cycle of superhydrides and new developments made toward predicting ternary and higher hydrides. As a new enabling tool, machine learning-informed material simulation is still making its way into this field but is already playing an essential role in augmenting the prediction of new superhydrides through automated and iterative machine-learning processes. The review concludes with a perspective on outstanding challenges and possible future developments in the field.}
}

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  keywords = {Superconductivity (cond-mat.supr-con), Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, FOS: Physical sciences},
  
  title = {Pressure-induced color change in the lutetium dihydride LuH2},
  
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}

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    volume = {13},
    number = {6},
    pages = {065117},
    year = {2023},
    month = {06},
    issn = {2158-3226},
    doi = {10.1063/5.0153011},
    url = {https://doi.org/10.1063/5.0153011},
}


@article{Ming_2023_Nature_HaihuWen,
	doi = {10.1038/s41586-023-06162-w},
  
	url = {https://doi.org/10.1038%2Fs41586-023-06162-w},
  
	year = 2023,
	month = {may},
  
	publisher = {Springer Science and Business Media {LLC}
},
  
	author = {Xue Ming and Ying-Jie Zhang and Xiyu Zhu and Qing Li and Chengping He and Yuecong Liu and Tianheng Huang and Gan Liu and Bo Zheng and Huan Yang and Jian Sun and Xiaoxiang Xi and Hai-Hu Wen},
  
	title = {Absence of near-ambient superconductivity in {LuH}2$\pm${xNy}},
  
	journal = {Nature}
}

@article{pyxtal-2021QiangZhu,
title = "PyXtal: A Python library for crystal structure generation and symmetry analysis",
journal = "Computer Physics Communications",
volume = "261",
pages = "107810",
year = "2021",
issn = "0010-4655",
doi = "https://doi.org/10.1016/j.cpc.2020.107810",
url = "http://www.sciencedirect.com/science/article/pii/S0010465520304057",
author = "Scott Fredericks and Kevin Parrish and Dean Sayre and Qiang Zhu",
}

@article{Ganose2018-sumocode,
doi = {10.21105/joss.00717},
url = {https://doi.org/10.21105/joss.00717}, year = {2018}, publisher = {The Open Journal}, volume = {3}, number = {28}, pages = {717}, author = {Alex M. Ganose and Adam J. Jackson and David O. Scanlon}, title = {sumo: Command-line tools for plotting and analysis of periodic *ab initio* calculations}, journal = {Journal of Open Source Software} }

@article{Lilia_2022-roadmap-JPCM,
doi = {10.1088/1361-648X/ac2864},
url = {https://dx.doi.org/10.1088/1361-648X/ac2864},
year = {2022},
month = {mar},
publisher = {IOP Publishing},
volume = {34},
number = {18},
pages = {183002},
author = {Boeri Lilia and Richard Hennig and Peter Hirschfeld and Gianni Profeta and Antonio Sanna and Eva Zurek and Warren E Pickett and Maximilian Amsler and Ranga Dias and Mikhail I Eremets and Christoph Heil and Russell J Hemley and Hanyu Liu and Yanming Ma and Carlo Pierleoni and Aleksey N Kolmogorov and Nikita Rybin and Dmitry Novoselov and Vladimir Anisimov and Artem R Oganov and Chris J Pickard and Tiange Bi and Ryotaro Arita and Ion Errea and Camilla Pellegrini and Ryan Requist and E K U Gross and Elena Roxana Margine and Stephen R Xie and Yundi Quan and Ajinkya Hire and Laura Fanfarillo and G R Stewart and J J Hamlin and Valentin Stanev and Renato S Gonnelli and Erik Piatti and Davide Romanin and Dario Daghero and Roser Valenti},
title = {The 2021 room-temperature superconductivity roadmap},
journal = {Journal of Physics: Condensed Matter},
}

@article{PRL2022-CaH6-exp-YanmingMA,
  title = {High-Temperature Superconducting Phase in Clathrate Calcium Hydride ${\mathrm{CaH}}_{6}$ up to 215 K at a Pressure of 172 GPa},
  author = {Ma, Liang and Wang, Kui and Xie, Yu and Yang, Xin and Wang, Yingying and Zhou, Mi and Liu, Hanyu and Yu, Xiaohui and Zhao, Yongsheng and Wang, Hongbo and Liu, Guangtao and Ma, Yanming},
  journal = {Phys. Rev. Lett.},
  volume = {128},
  issue = {16},
  pages = {167001},
  numpages = {6},
  year = {2022},
  month = {Apr},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.128.167001},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.128.167001}
}

@article{Metal-borohydrides-DiCataldo-PRB2023-ambient,
  title = {Metal borohydrides as ambient-pressure high-${T}_{c}$ superconductors},
  author = {Di Cataldo, Simone and Boeri, Lilia},
  journal = {Phys. Rev. B},
  volume = {107},
  issue = {6},
  pages = {L060501},
  numpages = {6},
  year = {2023},
  month = {Feb},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.107.L060501},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.107.L060501}
}

@article{FrancescoBelli-LaBH8-PRB2022,
  title = {Impact of ionic quantum fluctuations on the thermodynamic stability and superconductivity of ${\mathrm{LaBH}}_{8}$},
  author = {Belli, Francesco and Errea, Ion},
  journal = {Phys. Rev. B},
  volume = {106},
  issue = {13},
  pages = {134509},
  numpages = {10},
  year = {2022},
  month = {Oct},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.106.134509},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.106.134509}
}

@article{PRL-hydrides-design-principle-PRL2022,
  title = {Design Principles for High-Temperature Superconductors with a Hydrogen-Based Alloy Backbone at Moderate Pressure},
  author = {Zhang, Zihan and Cui, Tian and Hutcheon, Michael J. and Shipley, Alice M. and Song, Hao and Du, Mingyang and Kresin, Vladimir Z. and Duan, Defang and Pickard, Chris J. and Yao, Yansun},
  journal = {Phys. Rev. Lett.},
  volume = {128},
  issue = {4},
  pages = {047001},
  numpages = {7},
  year = {2022},
  month = {Jan},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.128.047001},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.128.047001}
}


@article{Shan_2023-CPL-LuH2-colorchange,
doi = {10.1088/0256-307X/40/4/046101},
url = {https://dx.doi.org/10.1088/0256-307X/40/4/046101},
year = {2023},
month = {mar},
publisher = {Chinese Physical Society and IOP Publishing Ltd},
volume = {40},
number = {4},
pages = {046101},
author = {Pengfei Shan and Ningning Wang and Xiquan Zheng and Qingzheng Qiu and Yingying Peng and Jinguang Cheng},
title = {Pressure-Induced Color Change in the Lutetium Dihydride LuH2},
journal = {Chinese Physics Letters},
abstract = {The lutetium dihydride LuH2 is stable at ambient conditions. Here we show that its color undergoes sequential changes from dark blue at ambient pressure to pink at ∼ 2.2 GPa and then to bright red at ∼ 4 GPa upon compression in a diamond anvil cell. Such a pressure-induced color change in LuH2 is reversible and it is very similar to that recently reported in the N-doped lutetium hydride [Nature  615, 244 (2023)]. However, our preliminary resistance measurements on LuH2 under pressures up to ∼ 7 GPa evidenced no superconductivity down to 1.5 K.}
}


@article{dangic2023-arxiv-color-change-parent-structure,
  title = {Ab initio study of the structural, vibrational, and optical properties of potential parent structures of nitrogen-doped lutetium hydride},
  author = {Dangi\ifmmode \acute{c}\else \'{c}\fi{}, \DJ{}or\dj{}e and Garcia-Goiricelaya, Peio and Fang, Yue-Wen and Iba\~nez-Azpiroz, Julen and Errea, Ion},
  journal = {Phys. Rev. B},
  volume = {108},
  issue = {6},
  pages = {064517},
  numpages = {6},
  year = {2023},
  month = {Aug},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.108.064517},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.108.064517}
}


@article{Daou_1988_LuH2x_EPL,
doi = {10.1209/0295-5075/6/7/013},
url = {https://dx.doi.org/10.1209/0295-5075/6/7/013},
year = {1988},
month = {aug},
publisher = {},
volume = {6},
number = {7},
pages = {647},
author = {J. N. Daou and  P. Vajda and  J. P. Burger and  D. Shaltiel},
title = {Percolating Electrical Conductivity in Two Phased LuH$_{2+x}$ Compounds},
journal = {Europhysics Letters},
}

@article{Tao2023-ScienceBulletin-N-LuH2,
title = {Leading components and pressure-induced color changes in N-doped lutetium hydride},
journal = {Science Bulletin},
year = {2023},
issn = {2095-9273},
doi = {https://doi.org/10.1016/j.scib.2023.06.007},
url = {https://www.sciencedirect.com/science/article/pii/S2095927323003778},
author = {Xiangru Tao and Aiqin Yang and Shuxiang Yang and Yundi Quan and Peng Zhang},
}

@misc{MiaoLiu-arxiv-2023epc-LuH,
      title={Electron-phonon interactions in LuH2, LuH3, and LuN}, 
      author={Tenglong Lu and Sheng Meng and Miao Liu},
      year={2023},
      eprint={2304.06726},
      archivePrefix={arXiv},
      primaryClass={cond-mat.supr-con}
}

@article{TianCui-LNH-Matter-Radiation-Extremes2023,
    title = {First-principles study on the conventional superconductivity of N-doped fcc-{LuH$_3$}},
    author = {Zihao Huo and Defang Duan and Tiancheng Ma and Zihan Zhang and Qiwen Jiang and Decheng An and Hao Song and Fubo Tian and Tian Cui},
    journal = {Matter and Radiation at Extremes},
    volume = {8},
    number = {3},
    year = {2023},
    month = {05},
    issn = {2468-2047},
    doi = {10.1063/5.0151844}
    }


@article{Cai-LuNH-MatterRadiExtremes2023,
    author = {Cai, Shu and Guo, Jing and Shu, Haiyun and Yang, Liuxiang and Wang, Pengyu and Zhou, Yazhou and Zhao, Jinyu and Han, Jinyu and Wu, Qi and Yang, Wenge and Xiang, Tao and Mao, Ho-kwang and Sun, Liling},
    title = "{No evidence of superconductivity in a compressed sample prepared from lutetium foil and H2/N2 gas mixture}",
    journal = {Matter and Radiation at Extremes},
    volume = {8},
    number = {4},
    year = {2023},
    month = {05},
}


@article{PhysRevLett.125.217001-LuH10,
  title = {Hydrogen Pentagraphenelike Structure Stabilized by Hafnium: A High-Temperature Conventional Superconductor},
  author = {Xie, Hui and Yao, Yansun and Feng, Xiaolei and Duan, Defang and Song, Hao and Zhang, Zihan and Jiang, Shuqing and Redfern, Simon A. T. and Kresin, Vladimir Z. and Pickard, Chris J. and Cui, Tian},
  journal = {Phys. Rev. Lett.},
  volume = {125},
  issue = {21},
  pages = {217001},
  numpages = {7},
  year = {2020},
  month = {Nov},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.125.217001},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.125.217001}
}

@article{PRL2023-LaBeH8-YanmingMA,
  title = {Stoichiometric Ternary Superhydride ${\mathrm{LaBeH}}_{8}$ as a New Template for High-Temperature Superconductivity at 110 K under 80 GPa},
  author = {Song, Yinggang and Bi, Jingkai and Nakamoto, Yuki and Shimizu, Katsuya and Liu, Hanyu and Zou, Bo and Liu, Guangtao and Wang, Hongbo and Ma, Yanming},
  journal = {Phys. Rev. Lett.},
  volume = {130},
  issue = {26},
  pages = {266001},
  numpages = {8},
  year = {2023},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.130.266001},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.130.266001}
}

@article{Huo2022-LaH2022-TianCUI,
  author = { Huo, Zihao and Zhuang, Quan and Jin, Xilian and An, Lin and Liu, Yang and Song, Liying and Cui, Tian },
  title = { Effect of hydrogen content on superconductivity in La--H compounds },
  journal = { Results in Physics },
  year = { 2022 },
  volume = { 43 },
  pages = { 106060 },
  doi = {10.1016/j.rinp.2022.106060},
  url = {http://doi.org/10.1016/j.rinp.2022.106060},
}


@article{Chen2021-NatCommun-BaH12,
  author = { Chen, Wuhao and Semenok, Dmitrii V. and Kvashnin, Alexander G. and Huang, Xiaoli and Kruglov, Ivan A. and Galasso, Michele and Song, Hao and Duan, Defang and Goncharov, Alexander F. and Prakapenka, Vitali B. and Oganov, Artem R. and Cui, Tian },
  title = { Synthesis of molecular metallic barium superhydride: pseudocubic BaH12 },
  journal = { Nat Commun },
  year = { 2021 },
  volume = { 12 },
  issue = { 1 },
  pages = { 331 },
  doi = {10.1038/s41467-020-20103-5},
  url = {http://doi.org/10.1038/s41467-020-20103-5},
}


@article{Zurek-Chemistry2021MgH4,
author = {Bi, Tiange and Zurek, Eva},
title = {Electronic Structure and Superconductivity of Compressed Metal Tetrahydrides},
journal = {Chemistry – A European Journal},
volume = {27},
number = {60},
pages = {14858-14870},
keywords = {density functional calculations, electronic structure, high pressure chemistry, solid-state structures, superconductors},
doi = {https://doi.org/10.1002/chem.202102679},
url = {https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202102679},
year = {2021}
}


@article{Zurek-JPCC2018-Sch9,
author = {Ye, Xiaoqiu and Zarifi, Niloofar and Zurek, Eva and Hoffmann, Roald and Ashcroft, N. W.},
title = {High Hydrides of Scandium under Pressure: Potential Superconductors},
journal = {The Journal of Physical Chemistry C},
volume = {122},
number = {11},
pages = {6298-6309},
year = {2018},
doi = {10.1021/acs.jpcc.7b12124},
URL = { 
        https://doi.org/10.1021/acs.jpcc.7b12124
},
}


@article{crystal-graph-sciadv2021-Miguel,
author = {Jonathan Schmidt  and Love Pettersson  and Claudio Verdozzi  and Silvana Botti  and Miguel A. L. Marques },
title = {Crystal graph attention networks for the prediction of stable materials},
journal = {Science Advances},
volume = {7},
number = {49},
pages = {eabi7948},
year = {2021},
doi = {10.1126/sciadv.abi7948},
URL = {https://www.science.org/doi/abs/10.1126/sciadv.abi7948},
}

@article{CaH6-PNAS2012-prediction,
author = {Hui Wang  and John S. Tse  and Kaori Tanaka  and Toshiaki Iitaka  and Yanming Ma },
title = {Superconductive sodalite-like clathrate calcium hydride at high pressures},
journal = {Proceedings of the National Academy of Sciences},
volume = {109},
number = {17},
pages = {6463-6466},
year = {2012},
doi = {10.1073/pnas.1118168109},
URL = {https://www.pnas.org/doi/abs/10.1073/pnas.1118168109},
eprint = {https://www.pnas.org/doi/pdf/10.1073/pnas.1118168109},
abstract = {Hydrogen-rich compounds hold promise as high-temperature superconductors under high pressures. Recent theoretical hydride structures on achieving high-pressure superconductivity are composed mainly of H2 fragments. Through a systematic investigation of Ca hydrides with different hydrogen contents using particle-swam optimization structural search, we show that in the stoichiometry CaH6 a body-centered cubic structure with hydrogen that forms unusual “sodalite” cages containing enclathrated Ca stabilizes above pressure 150\&nbsp;GPa. The stability of this structure is derived from the acceptance by two H2 of electrons donated by Ca forming an “H4” unit as the building block in the construction of the three-dimensional sodalite cage. This unique structure has a partial occupation of the degenerated orbitals at the zone center. The resultant dynamic Jahn–Teller effect helps to enhance electron–phonon coupling and leads to superconductivity of CaH6. A superconducting critical temperature (Tc) of 220–235\&nbsp;K at 150\&nbsp;GPa obtained from the solution of the Eliashberg equations is the highest among all hydrides studied thus far.}}

@article{JCP-CaH4-2019-TianCUI,
    author = {Wu, Gang and Huang, Xiaoli and Xie, Hui and Li, Xin and Liu, Mingkun and Liang, Yongfu and Huang, Yanping and Duan, Defang and Li, Fangfei and Liu, Bingbing and Cui, Tian},
    title = "{Unexpected calcium polyhydride CaH4: A possible route to dissociation of hydrogen molecules}",
    journal = {The Journal of Chemical Physics},
    volume = {150},
    number = {4},
    pages = {044507},
    year = {2019},
    month = {01},
    abstract = "{Hydrogen-rich compounds provide an efficient route to pre-compressing hydrogen molecules and facilitating the creation of metallic hydrogen at much reduced pressure. Motivated by the long-sought theoretically proposed calcium hydrides, we have performed high-pressure experiments on the Ca–H system in a laser-heated diamond anvil cell. The unconventional compound CaH4 with I4/mmm symmetry has been discovered to be stable above 25.5 GPa. Of particular significance is the crystal structure of CaH4, which has an elongated H2 molecular unit whose intramolecular bond strength changes with pressure. Below the dissociation pressure of pure hydrogen, the elongated H2 unit is likely to dissociate into an atomic one. Our findings indicate that the presence of Ca atoms causes a very positive chemical pre-compression effect to potentially prompt the dissociation of the H2 unit.}",
    issn = {0021-9606},
    doi = {10.1063/1.5053650},
    url = {https://doi.org/10.1063/1.5053650},
    eprint = {https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.5053650/15558046/044507\_1\_online.pdf},
}

@article{NSR2023-CaH6-review2023-YanmingMA,
    author = {Sun, Ying and Zhong, Xin and Liu, Hanyu and Ma, Yanming},
    title = "{Clathrate metal superhydrides at high-pressure conditions: enroute to room-temperature superconductivity}",
    journal = {National Science Review},
    pages = {nwad270},
    year = {2023},
    month = {10},
    abstract = "{Room-temperature superconductivity has been a long-held dream of mankind and a focus of considerable interests in the research field of superconductivity. Significant progress has recently been achieved in hydrogen-based superconductors found in superhydrides (hydrides with unexpectedly high hydrogen content) that are stabilized at high pressure conditions and are not capturable at ambient conditions. Of particular interest is on the discovery of a class of best-ever-known superconductors in clathrate metal superhydrides that hold the record high superconductivity (e.g., Tc = 250–260 K for LaH10) among known superconductors and have a great promise to be the ones that realize the long-sought room-temperature superconductivity. In this peculiar clathrate superhydrides, hydrogen forms unusual “clathrate” cages containing encaged metal atoms, of which such a kind was first reported in a calcium hexa-superhydride (CaH6) showing a measured high Tc of 215 K under a pressure of 170 GPa. In this review, we aim to offer an overview on the current status of research progress on the clathrate metal superhydrides superconductor, discuss the superconducting mechanism, and highlight the key features (e.g., structure motifs, bonding features, and electronic structure, etc.) that govern the high-temperature superconductivity. Future research direction along this line to find room temperature superconductors will be discussed.}",
    issn = {2095-5138},
    doi = {10.1093/nsr/nwad270},
    url = {https://doi.org/10.1093/nsr/nwad270},
    eprint = {https://academic.oup.com/nsr/advance-article-pdf/doi/10.1093/nsr/nwad270/52727359/nwad270.pdf},
}

@article{CaH4-JPCC2018-Russell,
author = {Mishra, Ajay K. and Muramatsu, Takaki and Liu, Hanyu and Geballe, Zachary M. and Somayazulu, Maddury and Ahart, Muhtar and Baldini, Maria and Meng, Yue and Zurek, Eva and Hemley, Russell J.},
title = {New Calcium Hydrides with Mixed Atomic and Molecular Hydrogen},
journal = {The Journal of Physical Chemistry C},
volume = {122},
number = {34},
pages = {19370-19378},
year = {2018},
doi = {10.1021/acs.jpcc.8b05030},
URL = { 
        https://doi.org/10.1021/acs.jpcc.8b05030

},
}


@article{LuNH-PRB-2023-PeitaoLIU,
  title = {Parent structures of near-ambient nitrogen-doped lutetium hydride superconductor},
  author = {Liu, Mingfeng and Liu, Xiangyang and Li, Jiangxu and Liu, Jiaxi and Sun, Yan and Chen, Xing-Qiu and Liu, Peitao},
  journal = {Phys. Rev. B},
  volume = {108},
  issue = {2},
  pages = {L020102},
  numpages = {5},
  year = {2023},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.108.L020102},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.108.L020102}
}


@article{Troyan2023-SnH4-adv-sci,
  author = { Troyan, Ivan A. and Semenok, Dmitrii V. and Ivanova, Anna G. and Sadakov, Andrey V. and Zhou, Di and Kvashnin, Alexander G. and Kruglov, Ivan A. and Sobolevskiy, Oleg A. and Lyubutina, Marianna V. and Perekalin, Dmitry S. and Helm, Toni and Tozer, Stanley W. and Bykov, Maxim and Goncharov, Alexander F. and Pudalov, Vladimir M. and Lyubutin, Igor S. },
  title = { Non‐Fermi‐Liquid Behavior of Superconducting SnH<sub>4</sub> },
  journal = { Advanced Science },
  year = { 2023 },
  volume = { 10 },
  issue = { 30 },
  pages = { 127 },
  doi = {10.1002/advs.202303622},
  url = {http://doi.org/10.1002/advs.202303622},
}

@article{onnes1911superconductivity,
  title={The superconductivity of mercury},
  author={Onnes, H Kamerlingh},
  journal={Comm. Phys. Lab. Univ. Leiden},
  volume={122},
  pages={124},
  year={1911}
}

@article{Li2023-Lu4H23-SCPMA,
  author = { Li, Zhiwen and He, Xin and Zhang, Changling and Lu, Ke and Min, Baosen and Zhang, Jun and Zhang, Sijia and Zhao, Jianfa and Shi, Luchuan and Peng, Yi and Feng, Shaomin and Deng, Zheng and Song, Jing and Liu, Qingqing and Wang, Xiancheng and Yu, Richeng and Wang, Luhong and Li, Yingzhe and Bass, Jay D. and Prakapenka, Vitali and Chariton, Stella and Liu, Haozhe and Jin, Changqing },
  title = { Superconductivity above 70 K observed in lutetium polyhydrides },
  journal = { Sci. China Phys. Mech. Astron. },
  year = { 2023 },
  volume = { 66 },
  issue = { 6 },
  pages = { 1748 },
  doi = {10.1007/s11433-023-2101-9},
  url = {http://doi.org/10.1007/s11433-023-2101-9},
}


@article{Lucrezi2024-NatComm-LuH3,
  author = { Lucrezi, Roman and Ferreira, Pedro P. and Aichhorn, Markus and Heil, Christoph },
  title = { Temperature and quantum anharmonic lattice effects on stability and superconductivity in lutetium trihydride },
  journal = { Nat Commun },
  year = { 2024 },
  volume = { 15 },
  issue = { 1 },
  pages = { 244 },
  doi = {10.1038/s41467-023-44326-4},
  url = {http://doi.org/10.1038/s41467-023-44326-4},
}


@article{Lucrezi2022-Di-NPJ,
  author = { Lucrezi, Roman and Di Cataldo, Simone and von der Linden, Wolfgang and Boeri, Lilia and Heil, Christoph },
  title = { In-silico synthesis of lowest-pressure high-Tc ternary superhydrides },
  journal = { npj Comput Mater },
  year = { 2022 },
  volume = { 8 },
  issue = { 1 },
  pages = { 1748 },
  doi = {10.1038/s41524-022-00801-y},
  url = {http://doi.org/10.1038/s41524-022-00801-y},
}

@article{sanna2023-Mg2IrH6,
      title={Prediction of ambient pressure conventional superconductivityabove 80 K in hydride compounds}, 
      author={Antonio Sanna and Tiago F. T. Cerqueira and Yue-Wen Fang and Ion Errea and Alfred Ludwig and Miguel A. L. Marques},
      year={2024},
  volume = { 10 },
  issue = { 1 },
  pages = { 44 },
  doi = {10.1038/s41524-024-01214-9},
  url = {https://doi.org/10.1038/s41524-024-01214-9},
}

@misc{dolui2023-Mg2IrH6,
      title={Feasible route to high-temperature ambient-pressure hydride superconductivity}, 
      author={Kapildeb Dolui and Lewis J. Conway and Christoph Heil and Timothy A. Strobel and Rohit Prasankumar and Chris J. Pickard},
      year={2023},
      eprint={2310.07562},
      archivePrefix={arXiv},
      primaryClass={cond-mat.supr-con}
}

@misc{fang-LuNH-CSP2024,
      title={Assessing the feasibility of near-ambient conditions superconductivity in the Lu-N-H system}, 
      author={Yue-Wen Fang and Ðorđe Dangić and Ion Errea},
      year={2023},
      eprint={2307.10699},
      archivePrefix={arXiv},
      primaryClass={cond-mat.supr-con}
}