Structural screening of phosphorus sulfur ternary hydride PSH₆ with a high-temperature superconductivity at 130 GPa

Abstract

In our study, we constructed a series of inorganic nonmetallic ternary hydrides PSH₆ by first-principles structural screening under pressure of 200 GPa. The structural stability under lower pressure are examined. Focusing on the structural stability, electronic and phonon properties, as well as the possible superconducting properties within the framework of Bardeen−Cooper−Schrieffer (BCS) theory, we show that PSH₆ with space group \text{textcolor}[RGB]12,108,100Pm\overline{3}m possesses a superconducting transition temperature of 146 K at 130 GPa. In the pressure range of 100−200 GPa, our work suggests that the ternary phosphorus-sulfur-hydrogen would act as a promising compositional and elemental space for achieving high-temperature superconductivity.

Graphical abstract

Keywords

phosphoruses / sulfur, hydrides / high-temperature / superconductivity / low-pressure / structural screening

References

[1] N. W. Ashcroft . Hydrogen dominant metallic alloys: High temperature superconductors?. Phys. Rev. Lett., 2004, 92(18): 187002

[2] H. Wang , J. S. Tse , K. Tanaka , T. Iitaka , Y. Ma . Superconductive sodalite-like clathrate calcium hydride at high pressures. Proc. Natl. Acad. Sci. USA, 2012, 109(17): 6463

[3] D. Duan , Y. Liu , F. Tian , D. Li , X. Huang , Z. Zhao , H. Yu , B. Liu , W. Tian , T. Cui . Pressure-induced metallization of dense (H₂S)₂H₂ with high-T_c superconductivity. Sci. Rep., 2015, 4(1): 6968

[4] A. P. Durajski , R. Szczesniak . Structural, electronic, vibrational, and superconducting properties of hydrogenated chlorine. J. Chem. Phys., 2018, 149(7): 074101

[5] H. Liu , I. I. Naumov , R. Hoffmann , N. W. Ashcroft , R. J. Hemley . Potential high-T_c superconducting lanthanum and yttrium hydrides at high pressure. Proc. Natl. Acad. Sci. USA, 2017, 114(27): 6990

[6] Y. L. Hai , N. Lu , H. L. Tian , M. J. Jiang , W. Yang , W. J. Li , X. W. Yan , C. Zhang , X. J. Chen , G. H. Zhong . Cage structure and near room-temperature superconductivity in TbH_n (n = 1–12). J. Phys. Chem. C, 2021, 125(6): 3640

[7] D. V. Semenok , A. G. Kvashnin , I. A. Kruglov , A. R. Oganov . Actinium hydrides AcH₁₀, AcH₁₂, and AcH₁₆ as high-temperature conventional superconductors. J. Phys. Chem. Lett., 2018, 9(8): 1920

[8] D. V. Semenok , I. A. Troyan , A. G. Ivanova , A. G. Kvashnin , I. A. Kruglov , M. Hanfland , A. V. Sadakov , O. A. Sobolevskiy , K. S. Pervakov , I. S. Lyubutin , K. V. Glazyrin , N. Giordano , D. N. Karimov , A. L. Vasiliev , R. Akashi , V. M. Pudalov , A. R. Oganov . Superconductivity at 253 K in lanthanum–yttrium ternary hydrides. Mater. Today, 2021, 48: 18

[9] Y.GeF.ZhangR.J. Hemley, Room-temperature superconductivity in boron-nitrogen doped lanthanum superhydride, arXiv: 2012.13398 (2020)

[10] M. Gao , X. W. Yan , Z. Y. Lu , T. Xiang . Phonon-mediated high-temperature superconductivity in the ternary borohydride KB₂H₈ under pressure near 12 GPa. Phys. Rev. B, 2021, 104(10): L100504

[11] S. Di Cataldo , C. Heil , W. von der Linden , L. Boeri . LaBH₈: Towards high-T_c low-pressure superconductivity in ternary superhydrides. Phys. Rev. B, 2021, 104(2): L020511

[12] X.W. LiangA.BergaraX.D. WeiL.Y. WangR.X. SunH.Y. LiuR.J. HemleyL.WangG.Y. GaoY.J. Tian, Prediction of high-T_c superconductivity in ternary lanthanum borohydrides, arXiv: 2107.02553 (2021)

[13] X. Feng , J. Zhang , G. Gao , H. Liu , H. Wang . Compressed sodalite-like MgH₆ as a potential high-temperature superconductor. RSC Advances, 2015, 5(73): 59292

[14] P.SongZ.HouP.CastroK.NakanoK.HongoY.TakanoR.Maezono, High- T_c ternary metal hydrides, YKH₁₂ and LaKH₁₂, discovered by machine learning, arXiv: 2103.00193 (2021)

[15] X. W. Liang , A. Bergara , L. Y. Wang , B. Wen , Z. S. Zhao , X. F. Zhou , J. L. He , G. Y. Gao , Y. J. Tian . Potential high-T_c superconductivity in CaYH₁₂ under pressure. Phys. Rev. B, 2019, 99: 100505(R)

[16] W. Sukmas , P. Tsuppayakorn-aek , U. Pinsook , T. Bovorn-ratanaraks . Near-room-temperature superconductivity of Mg/Ca substituted metal hexahydride under pressure. J. Alloys Compd., 2020, 849: 156434

[17] C. Heil , L. Boeri . Influence of bonding on superconductivity in high-pressure hydrides. Phys. Rev. B, 2015, 92: 060508(R)

[18] D. A. Papaconstantopoulos . Possible high-temperature superconductivity in hygrogenated fluorine. Nov. Supercond. Mater., 2017, 3(1): 29

[19] A.P. DrozdovM.I. EremetsI.A. Troyan, Superconductivity above 100 K in PH₃ at high pressures, arXiv: 1508.06224 (2015)

[20] A. P. Durajski , R. Szczesniak . Structural, electronic, vibrational, and superconducting properties of hydrogenated chlorine. J. Chem. Phys., 2018, 149(7): 074101

[21] B. Liu , W. Cui , J. Shi , L. Zhu , J. Chen , S. Lin , R. Su , J. Ma , K. Yang , M. Xu , J. Hao , A. P. Durajski , J. Qi , Y. Li , Y. Li . Effect of covalent bonding on the superconducting critical temperature of the H-S-Se system. Phys. Rev. B, 2018, 98(17): 174101

[22] X.Y. WangT.G. BiK.P. HillekeA.LamichhaneR.J. HemleyE.Zurek, A little bit of carbon can do a lot for superconductivity in H₃S, arXiv: 2109.09898 (2021)

[23] Y. F. Ge , F. Zhang , R. P. Dias , R. J. Hemley , Y. G. Yao . Hole-doped room-temperature superconductivity in H₃S_1−xZ (Z = C, Si). Mater. Today Phys., 2020, 15: 100330

[24] Y. Ge , F. Zhang , Y. Yao . First-principles demonstration of superconductivity at 280 K in hydrogen sulfide with low phosphorus substitution. Phys. Rev. B, 2016, 93(22): 224513

[25] A. Nakanishi , T. Ishikawa , K. Shimizu . First-principles study on superconductivity of P- and Cl-doped H₃S. J. Phys. Soc. Jpn., 2018, 87(12): 124711

[26] Z. J. Shao , H. Song , H. Y. Yu , D. F. Duan . Ab initio investigation on the doped H₃S by V, VI, and VII group elements under high pressure. J. Supercond. Nov. Magn., 2022, 35(4): 979

[27] E. Snider , N. Dasenbrock-Gammon , R. McBride , M. Debessai , H. Vindana , K. Vencatasamy , K. V. Lawler , A. Salamat , R. P. Dias . Room-temperature superconductivity in a carbonaceous sulfur hydride. Nature, 2020, 586: 373

[28] Y. L. Hai , H. L. Tian , M. J. Jiang , H. B. Ding , Y. J. Feng , G. H. Zhong , C. L. Yang , X. J. Chen , H. Q. Lin . Prediction of high-T_c superconductivity in H₆SX (X = Cl, Br) at pressures below one megabar. Phys. Rev. B, 2022, 105(18): L180508

[29] J. Bardeen , L. Cooper , J. Schrieffer . Theory of superconductivity. Phys. Rev., 1957, 108(5): 1175

[30] T. Muramatsu , W. K. Wanene , M. Somayazulu , E. Vinitsky , D. Chandra , T. A. Strobel , V. V. Struzhkin , R. J. Hemley . Metallization and superconductivity in the hydrogen-rich ionic salt BaReH₉. J. Phys. Chem. C, 2015, 119(32): 18007

[31] F. B. Tian , D. Li , D. F. Duan , X. J. Sha , Y. X. Liu , T. Yang , B. B. Liu , T. Cui . Predicted structures and superconductivity of hypothetical Mg-CH₄ compounds under high pressures. Mater. Res. Express, 2015, 2(4): 046001

[32] D. Z. Meng , M. Sakata , K. Shimizu , Y. Iijima , H. Saitoh , T. Sato , S. Takagi , S. Orimo . Superconductivity of the hydrogen-rich metal hydride Li₅MoH₁₁ under high pressure. Phys. Rev. B, 2019, 99(2): 024508

[33] J. Zheng , W. G. Sun , X. L. Dou , A. J. Mao , C. Lu . pressure-driven structural phase transitions and superconductivity of ternary hydride MgVH₆. J. Phys. Chem. C, 2021, 125(5): 3150

[34] Y. K. Wei , L. Q. Jia , Y. Y. Fang , L. J. Wang , Z. X. Qian , J. N. Yuan , G. Selvaraj , G. F. Ji , D. Q. Wei . Formation and superconducting properties of predicted ternary hydride ScYH₆ under pressures. Int. J. Quantum Chem., 2020, 121(4): e26459

[35] Z. J. Shao , D. F. Duan , Y. B. Ma , H. Y. Yu , H. Song , H. Xie , D. Li , F. B. Tian , B. B. Liu , T. Cui . Ternary superconducting cophosphorus hydrides stabilized via lithium. npj Comput. Mater., 2019, 5: 104

[36] X. Li , Y. Xie , Y. Sun , P. H. Huang , H. Y. Liu , C. F. Chen , Y. M. Ma . Chemically tuning stability and superconductivity of P–H compounds. J. Phys. Chem. Lett., 2020, 11(3): 935

[37] J. P. Perdew , K. Burke , M. Ernzerhof . Generalized gradient approximation made simple. Phys. Rev. Lett., 1996, 77(18): 3865

[38] W. Kohn , L. J. Sham . Self-consistent equations including exchange and correlation effects. Phys. Rev., 1965, 140(4A): A1133

[39] G. Kresse , D. Joubert . From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B, 1999, 59(3): 1758

[40] G. Kresse , J. Furthmüller . Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci., 1996, 6(1): 15

[41] D. J. Chadi . Special points for Brillouin-zone integrations. Phys. Rev. B, 1977, 16(4): 1746

[42] R. Car , M. Parrinello . Unified approach for molecular dynamics and density-functional theory. Phys. Rev. Lett., 1985, 55(22): 2471

[43] W. G. Hoover . Canonical dynamics: Equilibrium phase-space distributions. Phys. Rev. A, 1985, 31(3): 1695

[44] P. Giannozzi , S. Baroni , N. Bonini , M. Calandra , R. Car . . QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter, 2009, 21(39): 395502

[45] P. Giannozzi , O. Andreussi , T. Brumme , O. Bunau , M. B. Nardelli . . Advanced capabilities for materials modelling with QUANTUM ESPRESSO. J. Phys.: Condens. Matter, 2017, 29(46): 465901

[46] D. Vanderbilt . Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B, 1990, 41(11): 7892

[47] R. C. Dynes . McMillan’s equation and the T_c of superconductors. Solid State Commun., 1972, 10(7): 615

[48] P. B. Allen , R. C. Dynes . Transition temperature of strong-coupled superconductors reanalyzed. Phys. Rev. B, 1975, 12(3): 905

[49] M. Methfessel , A. T. Paxton . High-precision sampling for Brillouin-zone integration in metals. Phys. Rev. B, 1989, 40(6): 3616

[50] Y. Wang , J. Lv , L. Zhu , Y. Ma . CALYPSO: A method for crystal structure prediction. Comput. Phys. Commun., 2012, 183(10): 2063

[51] B. Gao , P. Gao , S. Lu , J. Lv , Y. Wang , Y. Ma . Interface structure prediction via CALYPSO method. Sci. Bull. (Beijing), 2019, 301: 64

[52] P. Y. Gao , B. Gao , S. H. Lu , H. Y. Liu , J. Lv , Y. C. Wang , Y. M. Ma . Structure search of two-dimensional systems using CALYPSO methodology. Front. Phys., 2022, 17(2): 23203

Electronic supplementary material

Supplementary materials are available in the online version of this article at https://doi.org/10.1007/s11467-022-1227-5 and https://journal.hep.com.cn/fop/EN/10.1007/s11467-022-1227-5 and are accessible for authorized users.

Ackonwledgements

This work was supported by the National Natural Science Foundation of China (Grant 22022309), and the Natural Science Foundation of Guangdong Province, China (2021A1515010024), the University of Macau (SRG2019-00179-IAPME, MYRG2020-00075-IAPME), the Science and Technology Development Fund from Macau SAR (FDCT-0163/2019/A3). This work was performed at the High Performance Computing Cluster (HPCC), which is supported by the Information and Communication Technology Office (ICTO) of the University of Macau.

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