{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,20]],"date-time":"2026-09-20T04:52:35Z","timestamp":1789879955488,"version":"4.0.1"},"reference-count":56,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2019,3,22]],"date-time":"2019-03-22T00:00:00Z","timestamp":1553212800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2019,3,22]],"date-time":"2019-03-22T00:00:00Z","timestamp":1553212800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"abstract":"<jats:title>Abstract<\/jats:title><jats:p>A comprehensive description of crystal and electronic structures, structural transformations, and pressure-dependent superconducting temperature (<jats:italic>T<\/jats:italic><jats:sub><jats:italic>c<\/jats:italic><\/jats:sub>) of hydrogen sulfide (H<jats:sub>2<\/jats:sub>S) compressed from low pressure is presented through the analysis of the results from metadynamics simulations. It is shown that local minimum metastable crystal structures obtained are dependent on the choice of pressure-temperature thermodynamic paths. The origin of the recently proposed \u2018high-<jats:italic>T<\/jats:italic><jats:sub><jats:italic>c<\/jats:italic><\/jats:sub>\u2019 superconducting phase with a modulated structure and a diffraction pattern reproducing two independent experiments was the low pressure <jats:italic>Pmc<\/jats:italic>2<jats:sub>1<\/jats:sub> structure. This <jats:italic>Pmc2<\/jats:italic><jats:sub>1<\/jats:sub> structure is found to transform to a <jats:italic>Pc<\/jats:italic> structure at 80\u2009K and 80\u2009GPa which becomes metallic and superconductive above 100\u2009GPa. This structure becomes dynamically unstable above 140\u2009GPa beyond which phonon instability sets in at about a quarter in the \u0393 to Y segment. This explains the transformation to a 1:3 modulation structure at high pressures proposed previously. The pressure trend of the calculated <jats:italic>T<\/jats:italic><jats:sub><jats:italic>c<\/jats:italic><\/jats:sub> for the <jats:italic>Pc<\/jats:italic> structure is consistent with the experimentally measured \u2018low-<jats:italic>T<\/jats:italic><jats:sub><jats:italic>c<\/jats:italic><\/jats:sub> phase\u2019. Fermi surface analysis hints that pressurized hydrogen sulfide may be a multi-band superconductor. The theoretical results reproduced many experimental characteristics, suggesting that the dissociation of H<jats:sub>2<\/jats:sub>S is unrequired to explain the superconductivity of compressed H<jats:sub>2<\/jats:sub>S at any pressure.<\/jats:p>","DOI":"10.1038\/s41598-019-41607-1","type":"journal-article","created":{"date-parts":[[2019,3,22]],"date-time":"2019-03-22T11:03:26Z","timestamp":1553252606000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":13,"title":["Mechanism for the Structural Transformation to the Modulated Superconducting Phase of Compressed Hydrogen Sulfide"],"prefix":"10.1038","volume":"9","author":[{"given":"Arnab","family":"Majumdar","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"John S.","family":"Tse","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yansun","family":"Yao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2019,3,22]]},"reference":[{"key":"41607_CR1","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1038\/nature14964","volume":"525","author":"AP Drozdov","year":"2015","unstructured":"Drozdov, A. P., Eremets, M. I., Troyan, I. A., Ksenofontov, V. & Shylin, S. I. Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system. Nature 525, 73\u201376 (2015).","journal-title":"Nature"},{"key":"41607_CR2","doi-asserted-by":"publisher","DOI":"10.1038\/srep06968","volume":"4","author":"D Duan","year":"2014","unstructured":"Duan, D. et al. Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity. Sci. Rep. 4, 6968 (2014).","journal-title":"Sci. Rep."},{"key":"41607_CR3","doi-asserted-by":"publisher","first-page":"060511","DOI":"10.1103\/PhysRevB.91.060511","volume":"91","author":"N Bernstein","year":"2015","unstructured":"Bernstein, N., Hellberg, C. S., Johannes, M. D., Mazin, I. I. & Mehl, M. J. What superconducts in sulfur hydrides under pressure and why. Phys. Rev. B 91, 060511 (2015).","journal-title":"Phys. Rev. B"},{"key":"41607_CR4","doi-asserted-by":"publisher","first-page":"184511","DOI":"10.1103\/PhysRevB.91.184511","volume":"91","author":"DA Papaconstantopoulos","year":"2015","unstructured":"Papaconstantopoulos, D. A., Klein, B. M., Mehl, M. J. & Pickett, W. E. Cubic H3S around 200 GPa: An atomic hydrogen superconductor stabilized by sulfur. Phys. Rev. B 91, 184511 (2015).","journal-title":"Phys. Rev. B"},{"key":"41607_CR5","doi-asserted-by":"publisher","first-page":"81","DOI":"10.1038\/nature17175","volume":"532","author":"I Errea","year":"2016","unstructured":"Errea, I. et al. Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system. Nature 532, 81\u201384 (2016).","journal-title":"Nature"},{"key":"41607_CR6","doi-asserted-by":"publisher","first-page":"835","DOI":"10.1038\/nphys3760","volume":"12","author":"M Einaga","year":"2016","unstructured":"Einaga, M. et al. Crystal structure of the superconducting phase of sulfur hydride. Nat. Phys. 12, 835\u2013838 (2016).","journal-title":"Nat. Phys."},{"key":"41607_CR7","doi-asserted-by":"publisher","first-page":"020103","DOI":"10.1103\/PhysRevB.93.020103","volume":"93","author":"Y Li","year":"2016","unstructured":"Li, Y. et al. Dissociation products and structures of solid H2S at strong compression. Phys. Rev. B 93, 020103 (2016).","journal-title":"Phys. Rev. B"},{"key":"41607_CR8","doi-asserted-by":"publisher","first-page":"174105","DOI":"10.1103\/PhysRevB.93.174105","volume":"93","author":"AF Goncharov","year":"2016","unstructured":"Goncharov, A. F. et al. Hydrogen sulfide at high pressure: Change in stoichiometry. Phys. Rev. B 93, 174105 (2016).","journal-title":"Phys. Rev. B"},{"key":"41607_CR9","doi-asserted-by":"publisher","first-page":"3682","DOI":"10.1002\/anie.201511347","volume":"55","author":"EE Gordon","year":"2016","unstructured":"Gordon, E. E. et al. Structure and composition of the 200 K-superconducting phase of H2S at ultrahigh pressure: the perovskite (SH-)(H3S+). Angew. Chem. Int. Ed. 55, 3682\u20133684 (2016).","journal-title":"Angew. Chem. Int. Ed."},{"key":"41607_CR10","doi-asserted-by":"publisher","first-page":"140101(R)","DOI":"10.1103\/PhysRevB.95.140101","volume":"95","author":"AF Goncharov","year":"2017","unstructured":"Goncharov, A. F., Lobanov, S. S., Prakapenka, V. B. & Greenberg, E. Stable high-pressure phases in the H-S system determined by chemically reacting hydrogen and sulfur. Phys. Rev. B 95, 140101(R) (2017).","journal-title":"Phys. Rev. B"},{"key":"41607_CR11","doi-asserted-by":"publisher","first-page":"020104(R)","DOI":"10.1103\/PhysRevB.95.020104","volume":"95","author":"B Guigue","year":"2017","unstructured":"Guigue, B., Marizy, A. & Loubeyre, P. Direct synthesis of pure H3S from S and H elements: No evidence of the cubic superconducting phase up to 160 GPa. Phys. Rev. B 95, 020104(R) (2017).","journal-title":"Phys. Rev. B"},{"key":"41607_CR12","doi-asserted-by":"publisher","first-page":"075503","DOI":"10.1103\/PhysRevLett.90.075503","volume":"90","author":"R Marto\u0148\u00e1k","year":"2003","unstructured":"Marto\u0148\u00e1k, R., Laio, A. & Parrinello, M. Predicting crystal structures: the Parrinello-Rahman method revisited. Phys. Rev. Lett. 90, 075503 (2003).","journal-title":"Phys. Rev. Lett."},{"key":"41607_CR13","doi-asserted-by":"publisher","first-page":"623","DOI":"10.1038\/nmat1696","volume":"5","author":"R Marto\u0148\u00e1k","year":"2006","unstructured":"Marto\u0148\u00e1k, R. et al. Crystal structure transformations in SiO2 from classical and ab initio metadynamics. Nat. Mater. 5, 623\u2013626 (2006).","journal-title":"Nat. Mater."},{"key":"41607_CR14","doi-asserted-by":"publisher","first-page":"11390","DOI":"10.1002\/anie.201704364","volume":"56","author":"A Majumdar","year":"2017","unstructured":"Majumdar, A., Tse, J. S. & Yao, Y. Modulated structure calculated for superconducting hydrogen sulfide. Angew. Chem. Int. Ed. 56, 11390\u201311393 (2017).","journal-title":"Angew. Chem. Int. Ed."},{"key":"41607_CR15","doi-asserted-by":"publisher","first-page":"174712","DOI":"10.1063\/1.4874158","volume":"140","author":"Y Li","year":"2014","unstructured":"Li, Y., Hao, J., Liu, H., Li, Y. & Ma, Y. The metallization and superconductivity of dense hydrogen sulfide. J. Chem. Phys. 140, 174712 (2014).","journal-title":"J. Chem. Phys."},{"key":"41607_CR16","doi-asserted-by":"publisher","first-page":"R717","DOI":"10.1103\/PhysRevB.54.R717","volume":"54","author":"S Endo","year":"1996","unstructured":"Endo, S. et al. High-pressure phase of solid hydrogen sulfide. Phys. Rev. B 54, R717 (1996).","journal-title":"Phys. Rev. B"},{"key":"41607_CR17","doi-asserted-by":"publisher","first-page":"29591","DOI":"10.1021\/jp509633h","volume":"118","author":"Y Yao","year":"2014","unstructured":"Yao, Y., Yong, X., Tse, J. S. & Greschner, M. J. Dihydrogen bonding in compressed ammonia borane and its roles in structural stability. J. Phys. Chem. C 118, 29591\u201329598 (2014).","journal-title":"J. Phys. Chem. C"},{"key":"41607_CR18","doi-asserted-by":"publisher","first-page":"075503","DOI":"10.1103\/PhysRevLett.117.075503","volume":"117","author":"R Akashi","year":"2016","unstructured":"Akashi, R., Sano, W., Arita, R. & Tsuneyuki, S. Possible \u201cMagn\u00e9li\u201d phases and self-alloying in the superconducting sulfur hydride. Phys. Rev. Lett. 117, 075503 (2016).","journal-title":"Phys. Rev. Lett."},{"key":"41607_CR19","doi-asserted-by":"publisher","first-page":"224513","DOI":"10.1103\/PhysRevB.91.224513","volume":"91","author":"R Akashi","year":"2015","unstructured":"Akashi, R., Kawamura, M., Tsuneyuki, S., Nomura, Y. & Arita, R. First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides. Phys. Rev. B 91, 224513 (2015).","journal-title":"Phys. Rev. B"},{"key":"41607_CR20","doi-asserted-by":"publisher","first-page":"157004","DOI":"10.1103\/PhysRevLett.114.157004","volume":"114","author":"I Errea","year":"2015","unstructured":"Errea, I. et al. High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor. Phys. Rev. Lett. 114, 157004 (2015).","journal-title":"Phys. Rev. Lett."},{"key":"41607_CR21","doi-asserted-by":"publisher","DOI":"10.1038\/srep23160","volume":"6","author":"T Ishikawa","year":"2016","unstructured":"Ishikawa, T. et al. Superconducting H5S2 phase in sulfur-hydrogen system under high-pressure. Sci. Rep. 6, 23160 (2016).","journal-title":"Sci. Rep."},{"key":"41607_CR22","doi-asserted-by":"publisher","first-page":"1769","DOI":"10.1002\/chem.201705321","volume":"24","author":"Y Yao","year":"2018","unstructured":"Yao, Y. & Tse, J. S. Superconducting hydrogen sulfide. Chem. Eur. J. 24, 1769\u20131778 (2018).","journal-title":"Chem. Eur. J."},{"key":"41607_CR23","first-page":"996","volume":"34","author":"AB Migdal","year":"1958","unstructured":"Migdal, A. B. Interaction between electrons and lattice vibrations in a normal metal. Soviet Physics JETP 34, 996\u20131001 (1958).","journal-title":"Soviet Physics JETP"},{"key":"41607_CR24","first-page":"696","volume":"11","author":"GM Eliashberg","year":"1960","unstructured":"Eliashberg, G. M. Interactions between electrons and lattice vibrations in a superconductor. Soviet Physics JETP 11, 696\u2013702 (1960).","journal-title":"Soviet Physics JETP"},{"key":"41607_CR25","doi-asserted-by":"publisher","first-page":"1175","DOI":"10.1103\/PhysRev.108.1175","volume":"108","author":"J Bardeen","year":"1957","unstructured":"Bardeen, J., Cooper, L. N. & Schrieffer, J. R. Theory of superconductivity. Phys. Rev. 108, 1175\u20131204 (1957).","journal-title":"Phys. Rev."},{"key":"41607_CR26","doi-asserted-by":"publisher","DOI":"10.1140\/epjb\/e2016-70020-0","volume":"89","author":"JA Flores-Livas","year":"2017","unstructured":"Flores-Livas, J. A., Sanna, A. & Gross, E. K. U. High temperature superconductivity in sulfur and selenium hydrides at high pressure. Eur. Phys. J. B 89, 63 (2017).","journal-title":"Eur. Phys. J. B"},{"key":"41607_CR27","doi-asserted-by":"publisher","first-page":"1602421","DOI":"10.1002\/adma.201602421","volume":"29","author":"R Arita","year":"2017","unstructured":"Arita, R. et al. Nonempirical calculation of superconducting transition temperatures in light-element superconductors. Adv. Mater. 29, 1602421 (2017).","journal-title":"Adv. Mater."},{"key":"41607_CR28","doi-asserted-by":"publisher","first-page":"1303","DOI":"10.1126\/science.aac8176","volume":"351","author":"I Troyan","year":"2016","unstructured":"Troyan, I. et al. Science 351, 1303\u20131306 (2016).","journal-title":"Science"},{"key":"41607_CR29","doi-asserted-by":"publisher","first-page":"905","DOI":"10.1103\/PhysRevB.12.905","volume":"12","author":"PB Allen","year":"1975","unstructured":"Allen, P. B. & Dynes, R. C. Transition temperature of strong-coupled superconductors reanalyzed. Phys. Rev. B 12, 905\u2013922 (1975).","journal-title":"Phys. Rev. B"},{"key":"41607_CR30","doi-asserted-by":"publisher","first-page":"113","DOI":"10.1103\/RevModPhys.62.113","volume":"62","author":"R Micnas","year":"1990","unstructured":"Micnas, R., Ranninger, J. & Robaszkiewicz, S. Superconductivity in narrow-band systems with local nonretarded attractive interactions. Rev. Mod. Phys. 62, 113\u2013171 (1990).","journal-title":"Rev. Mod. Phys."},{"key":"41607_CR31","doi-asserted-by":"publisher","first-page":"1788","DOI":"10.1002\/anie.199717881","volume":"36","author":"A Simon","year":"1997","unstructured":"Simon, A. Superconductivity and chemistry. Angew. Chem., Int. Ed. 36, 1788\u20131806 (1997).","journal-title":"Angew. Chem., Int. Ed."},{"key":"41607_CR32","first-page":"06224","volume":"1508","author":"AP Drozdov","year":"2015","unstructured":"Drozdov, A. P., Eremets, M. I. & Troyan, I. A. Superconductivity above 100 K in PH3 at High Pressures. arXiv 1508, 06224 http:\/\/arxiv.org\/abs\/1508.06224 (2015).","journal-title":"arXiv"},{"key":"41607_CR33","doi-asserted-by":"publisher","first-page":"1746","DOI":"10.1021\/acs.chemmater.5b04638","volume":"28","author":"Y Fu","year":"2016","unstructured":"Fu, Y. et al. High-Pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides. Chem. Mater. 28, 1746 (2016).","journal-title":"Chem. Mater."},{"key":"41607_CR34","doi-asserted-by":"publisher","first-page":"3458","DOI":"10.1021\/acs.jpcc.5b12009","volume":"120","author":"H Liu","year":"2016","unstructured":"Liu, H., Li, Y., Gao, G., Tse, J. S. & Naumov, I. I. Crystal Structure and Superconductivity of PH3 at High Pressures. J. Phys. Chem. C 120, 3458 (2016).","journal-title":"J. Phys. Chem. C"},{"key":"41607_CR35","doi-asserted-by":"publisher","first-page":"020508(R)","DOI":"10.1103\/PhysRevB.93.020508","volume":"93","author":"JA Flores-Livas","year":"2016","unstructured":"Flores-Livas, J. A. et al. Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure. Phys. Rev. B 93, 020508(R) (2016).","journal-title":"Phys. Rev. B"},{"key":"41607_CR36","doi-asserted-by":"publisher","first-page":"1884","DOI":"10.1021\/jacs.5b10180","volume":"138","author":"A Shamp","year":"2016","unstructured":"Shamp, A. et al. Decomposition Products of Phosphine Under Pressure: PH2 Stable and Superconducting? J. Am. Chem. Soc. 138, 1884 (2016).","journal-title":"J. Am. Chem. Soc."},{"key":"41607_CR37","doi-asserted-by":"publisher","first-page":"187002","DOI":"10.1103\/PhysRevLett.92.187002","volume":"92","author":"NW Ashcroft","year":"2004","unstructured":"Ashcroft, N. W. Hydrogen dominant metallic alloys: high temperature superconductors? Phys. Rev. Lett. 92, 187002 (2004).","journal-title":"Phys. Rev. Lett."},{"key":"41607_CR38","doi-asserted-by":"publisher","first-page":"094107","DOI":"10.1103\/PhysRevB.82.094107","volume":"82","author":"Y Yao","year":"2010","unstructured":"Yao, Y., Marto\u0148\u00e1k, R., Patchkovskii, S. & Klug, D. D. Stability of simple cubic calcium at high pressure: A first-principles study. Phys. Rev. B 82, 094107 (2010).","journal-title":"Phys. Rev. B"},{"key":"41607_CR39","doi-asserted-by":"publisher","first-page":"10421","DOI":"10.1103\/PhysRevB.57.10421","volume":"57","author":"P Pavone","year":"1998","unstructured":"Pavone, P., Baroni, S. & de Gironcoli, S. \u03b1\u2009\u2194\u2009\u03b2 phase transition in tin: A theoretical study based on density-functional perturbation theory. Phys. Rev. B 57, 10421\u201310423 (1998).","journal-title":"Phys. Rev. B"},{"key":"41607_CR40","doi-asserted-by":"publisher","first-page":"331","DOI":"10.1103\/PhysRev.167.331","volume":"167","author":"WL McMillan","year":"1968","unstructured":"McMillan, W. L. Transition temperature of strong-coupled superconductors. Phys. Rev. 167, 331\u2013344 (1968).","journal-title":"Phys. Rev."},{"key":"41607_CR41","doi-asserted-by":"publisher","first-page":"047004","DOI":"10.1103\/PhysRevLett.96.047004","volume":"96","author":"D Kasinathan","year":"2006","unstructured":"Kasinathan, D. et al. Superconductivity and lattice instability in compressed lithium from Fermi surface hot spots. Phys. Rev. Lett. 96, 047004 (2006).","journal-title":"Phys. Rev. Lett."},{"key":"41607_CR42","doi-asserted-by":"publisher","first-page":"020509 (R)","DOI":"10.1103\/PhysRevB.75.020509","volume":"75","author":"A Mialitsin","year":"2007","unstructured":"Mialitsin, A., Dennis, B. S., Zhigadlo, N. D., Karpinski, J. & Blumberg, G. Anharmonicity and self-energy effects of the E\n                           2g phonon in MgB2. Phys. Rev. B 75, 020509 (R) (2007).","journal-title":"Phys. Rev. B"},{"key":"41607_CR43","doi-asserted-by":"publisher","first-page":"1213","DOI":"10.1126\/science.1078535","volume":"298","author":"VV Struzhkin","year":"2002","unstructured":"Struzhkin, V. V., Eremets, M. I., Gan, W., Mao, H.-k & Hemley, R. J. Superconductivity in dense lithium. Science 298, 1213\u20131215 (2002).","journal-title":"Science"},{"key":"41607_CR44","doi-asserted-by":"publisher","first-page":"167001","DOI":"10.1103\/PhysRevLett.91.167001","volume":"91","author":"S Deemyad","year":"2003","unstructured":"Deemyad, S. & Schilling, J. S. Superconducting phase diagram of Li metal in nearly hydrostatic pressures up to 67 GPa. Phys. Rev. Lett. 91, 167001 (2003).","journal-title":"Phys. Rev. Lett."},{"key":"41607_CR45","first-page":"37","volume":"2","author":"A Bussmann-Holder","year":"2016","unstructured":"Bussmann-Holder, A., K\u00f6hler, J., Whangbo, M. H., Bianconi, A. & Simon, A. High temperature superconductivity in sulfur hydride under ultrahigh pressure: A complex superconducting phase beyond conventional BCS. Nov. Supercond. Mater. 2, 37\u201342 (2016).","journal-title":"Nov. Supercond. Mater."},{"key":"41607_CR46","doi-asserted-by":"publisher","first-page":"151","DOI":"10.1007\/s10948-016-3947-7","volume":"30","author":"A Bussmann-Holder","year":"2017","unstructured":"Bussmann-Holder, A., K\u00f6hler, J., Simon, A., Whangbo, M. H. & Bianconi, A. Multigap superconductivity at extremely high temperature: a model for the case of pressurized H2S. Nov. Supercond. Mater. 30, 151\u2013156 (2017).","journal-title":"Nov. Supercond. Mater."},{"key":"41607_CR47","first-page":"37","volume":"1","author":"A Bianconi","year":"2015","unstructured":"Bianconi, A. & Jarlborg, T. Lifshitz transitions and zero point lattice fluctuations in sulfur hydride showing near room temperature superconductivity. Nov. Supercond. Mater. 1, 37\u201349 (2015).","journal-title":"Nov. Supercond. Mater."},{"key":"41607_CR48","doi-asserted-by":"publisher","DOI":"10.1038\/srep24816","volume":"6","author":"T Jarlborg","year":"2016","unstructured":"Jarlborg, T. & Bianconi, A. Breakdown of the Migdal approximation at Lifshitz transitions with giant zero-point motion in H3S superconductor. Sci. Rep. 6, 24816 (2016).","journal-title":"Sci. Rep."},{"key":"41607_CR49","doi-asserted-by":"publisher","first-page":"093009","DOI":"10.1088\/1367-2630\/13\/9\/093009","volume":"13","author":"A Bussmann-Holder","year":"2011","unstructured":"Bussmann-Holder, A. et al. Isotope and interband effects in a multi-band model of superconductivity. New J. Phys. 13, 093009 (2011).","journal-title":"New J. Phys."},{"key":"41607_CR50","doi-asserted-by":"publisher","first-page":"16487","DOI":"10.1103\/PhysRevB.54.16487","volume":"54","author":"SY Savrasov","year":"1996","unstructured":"Savrasov, S. Y. & Savrasov, D. Y. Electron-phonon interactions and related physical properties of metals from linear-response theory. Phys. Rev. B 54, 16487 (1996).","journal-title":"Phys. Rev. B"},{"key":"41607_CR51","doi-asserted-by":"publisher","DOI":"10.1038\/srep09948","volume":"5","author":"Y Li","year":"2015","unstructured":"Li, Y. et al. Pressure-stabilized superconductive yttrium hydrides. Sci. Rep. 5, 9948 (2015).","journal-title":"Sci. Rep."},{"key":"41607_CR52","doi-asserted-by":"publisher","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","volume":"54","author":"G Kresse","year":"1996","unstructured":"Kresse, G. & Furthm\u00fcller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169\u201311186 (1996).","journal-title":"Phys. Rev. B"},{"key":"41607_CR53","doi-asserted-by":"publisher","first-page":"1758","DOI":"10.1103\/PhysRevB.59.1758","volume":"59","author":"G Kresse","year":"1999","unstructured":"Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758\u20131775 (1999).","journal-title":"Phys. Rev. B"},{"key":"41607_CR54","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"JP Perdew","year":"1996","unstructured":"Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865\u20133868 (1996).","journal-title":"Phys. Rev. Lett."},{"key":"41607_CR55","doi-asserted-by":"publisher","first-page":"5188","DOI":"10.1103\/PhysRevB.13.5188","volume":"13","author":"HJ Monkhorst","year":"1976","unstructured":"Monkhorst, H. J. & Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188\u20135192 (1976).","journal-title":"Phys. Rev. B"},{"key":"41607_CR56","doi-asserted-by":"publisher","first-page":"395502","DOI":"10.1088\/0953-8984\/21\/39\/395502","volume":"21","author":"P Giannozzi","year":"2009","unstructured":"Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Matter 21, 395502 (2009).","journal-title":"J. Phys. Condens. Matter"}],"container-title":["Scientific Reports"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41598-019-41607-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-019-41607-1","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-019-41607-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2022,12,17]],"date-time":"2022-12-17T08:07:55Z","timestamp":1671264475000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41598-019-41607-1"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,3,22]]},"references-count":56,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2019,12]]}},"alternative-id":["41607"],"URL":"https:\/\/doi.org\/10.1038\/s41598-019-41607-1","relation":{},"ISSN":["2045-2322"],"issn-type":[{"value":"2045-2322","type":"electronic"}],"subject":[],"published":{"date-parts":[[2019,3,22]]},"assertion":[{"value":"10 October 2018","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"13 March 2019","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"22 March 2019","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing Interests"}}],"article-number":"5023"}}