Inverted V-shaped evolution of superconducting temperature in SrBC under pressure

doi:10.1088/1674-1056/abfbcc

中国物理B ›› 2021, Vol. 30 ›› Issue (7): 76301-076301.doi: 10.1088/1674-1056/abfbcc

Inverted V-shaped evolution of superconducting temperature in SrBC under pressure

Ru-Yi Zhao(赵如意)¹, Xun-Wang Yan(闫循旺)², and Miao Gao(高淼)^1,†

1 Department of Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China;
2 College of Physics and Engineering, Qufu Normal University, Qufu 273165, China

收稿日期:2021-03-19 修回日期:2021-04-23 接受日期:2021-04-27 出版日期:2021-06-22 发布日期:2021-07-09
通讯作者: Miao Gao E-mail:gaomiao@nbu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11974194 and 11974207) and K. C. Wong Magna Fund in Ningbo University.

Inverted V-shaped evolution of superconducting temperature in SrBC under pressure

Ru-Yi Zhao(赵如意)¹, Xun-Wang Yan(闫循旺)², and Miao Gao(高淼)^1,†

1 Department of Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China;
2 College of Physics and Engineering, Qufu Normal University, Qufu 273165, China

Received:2021-03-19 Revised:2021-04-23 Accepted:2021-04-27 Online:2021-06-22 Published:2021-07-09
Contact: Miao Gao E-mail:gaomiao@nbu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11974194 and 11974207) and K. C. Wong Magna Fund in Ningbo University.

摘要/Abstract

摘要： Based on density functional first-principles calculations and anisotropic Eliashberg equations, we have investigated the electronic structure, lattice dynamics, and phonon-mediated superconductivity in newly synthesized layered compound SrBC under pressure. Different from LiBC and MgB₂, our calculations surprisingly reveal that SrBC is isotropic in compressibility, due to the accumulation of substantial electrons in the interstitial region. We find that the Sr phonons strongly couple with B-2p_z orbital and the interstitial states, giving rise to a two-gap superconductivity in SrBC, whose transition temperature shows an inverted V-shaped dependence on pressure. The maximal transition temperature is about 22 K at 50 GPa. On both sides of 50 GPa, the transition temperature exhibits quasi-linear variation with positive and negative slopes, respectively. Such a variation of transition temperature is infrequent among phonon-mediated superconductors. The competition between enhanced electron-phonon matrix element and hardened phonons plays an essential role in governing the behavior of the critical temperature.

关键词: SrBC, phonon-mediated superconductivity, anisotropic Eliashberg theory, first-principles calculation, maximally localized Wannier functions

Abstract: Based on density functional first-principles calculations and anisotropic Eliashberg equations, we have investigated the electronic structure, lattice dynamics, and phonon-mediated superconductivity in newly synthesized layered compound SrBC under pressure. Different from LiBC and MgB₂, our calculations surprisingly reveal that SrBC is isotropic in compressibility, due to the accumulation of substantial electrons in the interstitial region. We find that the Sr phonons strongly couple with B-2p_z orbital and the interstitial states, giving rise to a two-gap superconductivity in SrBC, whose transition temperature shows an inverted V-shaped dependence on pressure. The maximal transition temperature is about 22 K at 50 GPa. On both sides of 50 GPa, the transition temperature exhibits quasi-linear variation with positive and negative slopes, respectively. Such a variation of transition temperature is infrequent among phonon-mediated superconductors. The competition between enhanced electron-phonon matrix element and hardened phonons plays an essential role in governing the behavior of the critical temperature.

Key words: SrBC, phonon-mediated superconductivity, anisotropic Eliashberg theory, first-principles calculation, maximally localized Wannier functions

中图分类号: (Phonon states and bands, normal modes, and phonon dispersion)

63.20.D-

63.20.kd (Phonon-electron interactions) 74.20.Pq (Electronic structure calculations) 74.70.Dd (Ternary, quaternary, and multinary compounds)

Ru-Yi Zhao(赵如意), Xun-Wang Yan(闫循旺), and Miao Gao(高淼). Inverted V-shaped evolution of superconducting temperature in SrBC under pressure[J]. 中国物理B, 2021, 30(7): 76301-076301.

Ru-Yi Zhao(赵如意), Xun-Wang Yan(闫循旺), and Miao Gao(高淼). Inverted V-shaped evolution of superconducting temperature in SrBC under pressure[J]. Chin. Phys. B, 2021, 30(7): 76301-076301.

参考文献

[1] An J M and Pickett W E 2001 Phys. Rev. Lett. 86 4366
[2] Kong Y, Dolgov O V, Jepsen O and Andersen O K 2001 Phys. Rev. B 64 020501
[3] Kortus J, Mazin I I, Belashchenko K D, Antropov V P and Boyer L L 2001 Phys. Rev. Lett. 86 4656
[4] Choi H J, Roundy D, Sun H, Cohen M L and Louie S G 2002 Phys. Rev. B 66 020513
[5] Choi H J, Roundy D, Sun H, Cohen M L and Louie S G 2002 Nature 418 758
[6] Rosner H, Kitaigorodsky A and Pickett W E 2002 Phys. Rev. Lett. 88 127001
[7] Fogg A M, Meldrum J, Darling G R, Claridge J B and Rosseinsky M J 2006 J. Am. Chem. Soc. 128 10043
[8] Bharathi A, Balaselvi S J, Premila M, Sairam T N, Reddy G L N, Sundar C S and Hariharan Y 2002 Solid State Commun. 124 423
[9] Souptela D, Hossainb Z, Behra G, Lösera W and Geibel C 2003 Solid State Commun. 125 17
[10] Fogg A M, Chalker P R, Claridge J B, Darling G R and Rosseinsky M J 2003 Phys. Rev. B 67 245106
[11] Fogg A M, Claridge J B, Darling G R and Rosseinsky M J 2003 Chem. Commun. 12 1348
[12] Gao M, Lu Z Y and Xiang T 2015 Phys. Rev. B 91 045132
[13] Bazhirov T, Sakai Y, Saito S and Cohen M L 2014 Phys. Rev. B 89 045136
[14] Gao M, Yan X W, Lu Z Y and Xiang T 2020 Phys. Rev. B 101 094501
[15] Haque E, Hossain M A and Stampfl C 2019 Phys. Chem. Chem Phys. 21 8767
[16] Zhu L, Borstad G M, Liu H, Guńka P A, Guerette M, Dolyniuk J A, Meng Y, Greenberg E, Prakapenka V B, Chaloux B L, Epshteyn A, Cohen R E and Strobel T A 2020 Sci. Adv. 6 8361
[17] Giannozzi P, Baroni S, Bonini N, et al. 2020 J. Phys.: Condens. Matter 21 395502
[18] Giustino F, Cohen M L and Louie S G 2007 Phys. Rev. B 76 165108
[19] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[20] Hamann D R 2013 Phys. Rev. B 88 085117
[21] Methfessel M and Paxton A T 1989 Phys. Rev. B 40 3616
[22] Baroni S, De Gironcoli S, Dal Corso A and Giannozzi P 2001 Rev. Mod. Phys. 73 515
[23] Pizzi G, Vitale V, Arita R, et al. 2020 J. Phys.: Condens. Matter 32 165902
[24] Poncé S, Margine E R, Verdi C and Giustino F 2016 Comp. Phys. Commun. 209 116
[25] Choi H J, Cohen M L and Louie S G 2003 Physica C 385 66
[26] Margine E R and Giustino F 2013 Phys. Rev. B 87 024505
[27] Lazicki A, Yoo C S, Cynn H, Evans W J, Pickett W E, Olamit J, Liu K and Ohishi Y 2007 Phys. Rev. B 75 054507
[28] Buzea C and Yamashita T 2001 Supercond. Sci. Technol. 14 115
[29] Eiguren A and Ambrosch-Draxl C 2008 Phys. Rev. B 78 045124
[30] Calandra M, Profeta G and Mauri F 2010 Phys. Rev. B 82 165111
[31] Richardson C F and Ashcroft N W 1997 Phys. Rev. Lett. 78 118
[32] Lee K H, Chang K J and Cohen M L 1995 Phys. Rev. B 52 1425
[33] Allen P B and Dynes R C 1975 Phys. Rev. B 12 905
[34] Monteverde M, Nu Núñez-Regueiro M, Rogado N, Regan K A, Hayward M A, He T, Loureiro S M and Cava R J 2001 Science 292 75
[35] Lorenz B, Meng R L and Chu C W 2001 Phys. Rev. B 64 012507
[36] Tomita T, Hamlin J J, Schilling J S, Hinks D G and Jorgensen J D 2001 Phys. Rev. B 64 092505
[37] Saito E, Taknenobu T, Ito T, Iwasa Y, Prassides K and Arima T 2001 J. Phys.: Condens. Matter 13 L267
[38] Deemyad S, Schilling J S, Jorgensen J D and Hinks D G 2001 Physica C 361 227
[39] Loa I and Syassen K 2001 Solid State Commun. 118 279
[40] Pogrebnyakov A V, Redwing J M, Raghavan S, Vaithyanathan V Schlom D G, Xu S Y, Li Q, Tenne D A, Soukiassian A, Xi X X, Johannes M D, Kasinathan D, Pickett W E, Wu J S and Spence J C H 2004 Phys. Rev. Lett. 93 147006
[41] Gubser D U and Webb A W 1975 Phys. Rev. Lett. 35 104
[42] Thomasson J, Ayache C, Spain I L and Villedieu M 1990 J. Appl. Phys. 68 5933
[43] Hamlin J J, Tissen V G and Schilling J S 2006 Phys. Rev. B 73 094522
[44] Yabuuchi T, Matsuoka T, Nakamoto Y and Shimizu K 2006 J. Phys. Soc. Jpn. 75 083703
[45] Balster H and Wittig J 1975 J. Low Temp. Phys. 21 377
[46] Porsch F and Holzapfel W B 1993 Phys. Rev. Lett. 70 4087
[47] Tissen V G, Ponyatovskii E G, Nefedova M V, Porsch F and Holzapfel W B 1996 Phys. Rev. B 53 8238
[48] Schilling J S 2007 Physica C 182 460
[49] Chen W, Semenok D V, Troyan I A, Ivanova A G, Huang X, Oganov A R and Cui T 2020 Phys. Rev. B 102 134510
[50] Wan X, Dong J, Weng H and Xing D Y 2001 Phys. Rev. B 65 012502

Inverted V-shaped evolution of superconducting temperature in SrBC under pressure

Inverted V-shaped evolution of superconducting temperature in SrBC under pressure

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