Structures and Low-Pressure High-Temperature Superconductivity of a SB-Based Hydride SBH7

被引：5

作者：

Niu, Rui ^{[1
,2
]}

Liu, Ying-Ming ^{[1
]}

Ding, Han-Bin ^{[1
,2
]}

Feng, Yu-Jie ^{[1
,2
]}

Yang, Chun-Lei ^{[1
,3
]}

Zhong, Guo-Hua ^{[1
,3
]}

机构：

[1] Chinese Acad Sci, Shenzhen Inst Adv Technol, Shenzhen 518055, Peoples R China

[2] Univ Sci & Technol China, Nano Sci & Technol Inst, Suzhou 215123, Peoples R China

[3] Univ Chinese Acad Sci, Beijing 100049, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2023年 / 127卷 / 40期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS;

D O I：

10.1021/acs.jpcc.3c05265

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Exploring high-temperature superconductivity at lower pressures is the hot topic of hydride studies. For this, the structures, stability, electronic characteristics, phonon spectra, and electron-phonon interaction of a SB-based hydride SBH7 are investigated by first-principles calculations and structure search prediction. We predict that the Pbam phase of SBH7 with thermodynamic and dynamic stabilities is a high-temperature superconductor above 70 GPa. The superconducting transition temperature is about 109 K at 70 GPa and is improved to about 130 K at 90 GPa. The crystal structure of SBH7 shows that the stability at low pressure mainly results from the stronger bonding between B and H than between S and H atoms, especially the strong interaction between B and B atoms.

引用

页码：20169 / 20176

页数：8

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