1 College of Physics, Jilin University, Changchun 130012, China; 2 Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China
Abstract Solid HS as the precursor for HS with incredible superconducting properties under high pressure, has recently attracted extensive attention. Here in this work, we propose two new phases of HS with 4 and 4 lattice symmetries in a pressure range of 0 GPa-30 GPa through first-principles structural searches, which complement the phase transition sequence. Further an molecular dynamics simulation confirms that the molecular phase of HS is gradually dissociated with the pressure increasing and reconstructs into a new 2 structure at 160 GPa, exhibiting the superconductivity with of 82.5 K. Our results may provide a guidance for the theoretical study of low-temperature superconducting phase of HS.
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11704143, 11804113, 11604023, and 12122405).
Corresponding Authors:
Hong-Yu Yu, Tian Cui
E-mail: yuhongyu@jlu.edu.cn;cuitian@jlu.edu.cn
Cite this article:
Wen-Ji Shen(沈文吉), Tian-Xiao Liang(梁天笑), Zhao Liu(刘召), Xin Wang(王鑫), De-Fang Duan(段德芳), Hong-Yu Yu(于洪雨), and Tian Cui(崔田) Structural evolution and molecular dissociation of H2S under high pressures 2022 Chin. Phys. B 31 076102
[1] Ashcroft N W 1968 Phys. Rev. Lett.21 1748 [2] Ashcroft N W 2004 Phys. Rev. Lett.92 187002 [3] Dias R P and Silvera I F 2017 Science355 715 [4] Zhou D, Jin X, Meng X, Bao G, Ma Y, Liu B and Cui T 2012 Phys. Rev. B.86 014118 [5] Song H, Zhang Z, Cui T, Pickard C J, Kresin V Z and Duan D 2021 Chin. Phys. Lett.38 107401 [6] Tian C, Huang X, Huang Y, Li X, Zhou D, Wang X and Cui T 2019 Chin. Phys. Lett.36 106101 [7] Zhou X, Oganov A R, Dong X, Zhang L, Tian Y and Wang H 2011 Phys. Rev. B84 054543 [8] Liu M, Duan D, Huang Y, Liang Y, Huang X and Cui T 2019 Chin. Phys. Lett.36 086401 [9] Gao, G, Wang L, Li M, Zhang J, Howie R T, Gregoryanz E, Struzhkin V V, Wang L and Tse J S 2021 Mater. Today Phys.21 100546 [10] Wang H, Li X, Gao G, Li Y and Ma Y 2018 Wires. Comput. Mol.8 e1330 [11] Liu H, Li Y, Gao G, Tse J S and Naumov I I 2016 J. Chem. Phys. C120 3458 [12] Drozdov A, Eremets M and Troyan I 2015 arXiv:1508.06224[cond-mat.supr-con] [13] Duan D, Liu Y, Tian, F, Li D, Huang X, Zhao Z, Yu H, Liu B, Tian W and Cui T 2014 Sci. Rep.4 6968 [14] Drozdov A P, Eremets M I, Troyan I A, Ksenofontov V and Shylin S I 2015 Nature525 73 [15] Capitani F, Langerome B, Brubach J B, Roy P, Drozdov A, Eremets M I, Nicol E J, Carbotte J P and Timusk T 2017 Nat. Phys.13 859 [16] Duan D, Huang X, Tian F, Li D, Yu H, Liu Y, Ma Y, Liu B and Cui T 2015 Phys. Rev. B91 180502 [17] Einaga M, Sakata M, Ishikawa T, Shimizu K, Eremets M I, Drozdov A P, Troyan I A, Hirao N and Ohishi Y 2016 Nat. Phys.12 835 [18] Goncharov A F, Lobanov S S, Prakapenka V B and Greenberg E 2017 Phys. Rev. B95 140101 [19] Quan Y and Pickett W E 2016 Phys. Rev. B93 104526 [20] Sano W, Koretsune T, Tadano T, Akashi R and Arita R 2016 Phys. Rev. B93 094525 [21] Cockcroft J K and Fitch A N 1990 Z. Kristallogr.193 1 [22] Li Y, Hao J, Liu H, Li Y and Ma Y 2014 J. Chem. Phys.140 174712 [23] Fujihisa H, Yamawaki H, Sakashita M and Aoki K 1998 Phys. Rev. B57 2651 [24] Fujihisa H, Yamawaki H, Sakashita M, Nakayama A, Yamada T and Aoki K 2004 Phys. Rev. B69 214102 [25] Wang L, Tian F, Feng W, Chen C, He Z, Ma Y, Cui T, Liu B and Zou G 2010 J. Chem. Phys.132 164506 [26] Wang L, He Z, Ma Y, Cui T, Liu B and Zou G 2007 J. Phys.:Condens. Matter19 425232 [27] Shimizu H, Nakamichi Y and Sasaki S 1991 J. Chem. Phys.95 2036 [28] Rousseau R, Boero M, Bernasconi M, Parrinello M and Terakura K 2000 Phys. Rev. Lett.85 1254 [29] Sakashita M, Yamawaki H, Fujihisa H, Aoki K, Sasaki S and Shimizu H 1997 Phys. Rev. Lett.79 1082 [30] Duwal S and Yoo C S 2016 J. Phys. Chem. C120 21770 [31] Goncharov A F, Lobanov S S, Kruglov I, Zhao X, Chen X, Oganov A R and Prakapenka V B 2016 Phys. Rev. B93 174105 [32] Li Y, Wang L, Liu H, Zhang Y, Hao J, Pickard C J, Nelson J R, Needs R J, Li W, Huang Y, Errea I, Calandra M, Mauri F and Ma Y 2016 Phys. Rev. B93 020103 [33] Huang X, Wang X, Duan D, Sundqvist B, Li X, Huang Y, Yu H, Li F, Zhou Q, Liu B and Cui T 2019 Nat. Sci. Rev.6 713 [34] Majumdar A, Tse J S and Yao Y 2019 Sci. Rep.9 5023 [35] Majumdar A, Tse J S and Yao Y 2017 Angew. Chem.129 11548 [36] Yao Y and Tse J S 2018 Chem. Eur. J.24 1769 [37] Oganov A R and Glass C W 2006 J. Chem. Phys.124 244704 [38] Oganov A R, Lyakhov A O and Valle M 2011 Acc. Chem. Res.44 227 [39] Lyakhov A O, Oganov A R, Stokes H T and Zhu Q 2013 Comput. Phys. Commun.184 1172 [40] Kresse G and Furthmüller J 1996 Comput. Mater. Sci.6 15 [41] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett.77 3865 [42] Perdew J P and Wang Y 1992 Phys. Rev. B46 12947 [43] Blöchl P E 1994 Phys. Rev. B50 17953 [44] Togo A, Oba F and Tanaka I 2008 Phys. Rev. B78 134106 [45] Giannozzi P, Baroni S and Bonini N, et al. 2009 J. Phys.:Condens. Matter.21 395502 [46] Baroni S, Gironcoli S and Corso A D 2001 Rev. Mod. Phys.73 515 [47] Vanderbilt D 1990 Phy. Rev. B41 7892 [48] Bernasconi M, Silvestrelli P and Parrinello M 1998 Phys. Rev. Lett.81 1235
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