Predicted structures and superconductivity of LiYHn (n=5-10) under high pressure

被引：0

作者：

Li, Huan ^{[1
,2
]}

Gao, Tao ^{[1
]}

Ma, Shiyin ^{[1
]}

Ye, Xiaoqiu ^{[2
]}

机构：

[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

[2] Sci & Technol Surface Phys & Chem Lab, Jiangyou 621908, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2022年 / 24卷 / 14期

基金：

中国国家自然科学基金;

关键词：

TEMPERATURE; HYDRIDE; ELECTRON; HYDROGEN; YTTRIUM; TRANSITION; LANTHANUM;

D O I：

10.1039/d2cp00059h

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：

The structures of LiYHn (n = 5-10) compounds in the pressure range of 0-300 GPa have been extensively explored using the CALYPSO structure prediction method based on the particle swarm optimization algorithm and first-principles calculation. Four stable structures (P2(1)/m LiYH6, C2/c LiYH8, P1 LiYH9, R3m LiYH10) and three metastable phases (Pnma LiYH6, P1 LiYH8, Immm LiYH9) were predicted. They all exhibit metallic and superconducting behavior in their respective stable pressure ranges, and the predicted superconducting transition temperature T-c is within 22-109 K when the pressure is greater than 100 GPa. It was found that after doping Li into YHn (n = 6, 9, 10), the H-2 units in the system increased, the electron-phonon coupling interaction weakened, and T-c decreased when the structural characteristics, electronic density of states distribution, and superconductivity of LiYHn and YHn (n = 6, 8, 9, 10) were compared. Systems that have a high density of H_s states and a low number of Y_d states at the Fermi level have stronger electron-phonon coupling (EPC) interactions and higher T-c.

引用

页码：8432 / 8438

页数：7

共 54 条

[1] TRANSITION-TEMPERATURE OF STRONG-COUPLED SUPERCONDUCTORS REANALYZED [J].

ALLEN, PB ;

DYNES, RC .

PHYSICAL REVIEW B, 1975, 12 (03) :905-922

[2] METALLIC HYDROGEN - A HIGH-TEMPERATURE SUPERCONDUCTOR [J].

ASHCROFT, NW .

PHYSICAL REVIEW LETTERS, 1968, 21 (26) :1748-&

[3] Hydrogen dominant metallic alloys: High temperature superconductors? [J].

Ashcroft, NW .

PHYSICAL REVIEW LETTERS, 2004, 92 (18) :187002-1

[4] ATOMS IN MOLECULES [J].

BADER, RFW .

ACCOUNTS OF CHEMICAL RESEARCH, 1985, 18 (01) :9-15

[5] A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS [J].

BECKE, AD ;

EDGECOMBE, KE .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (09) :5397-5403

[6]

Bi T., 2019, Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, DOI [10.1016/b978-0-12-409547-2.11435-0, DOI 10.1016/B978-0-12-409547-2.11435-0, 10.1016/B978-0-12-409547-2.11435-0]

[7] LaBH8: Towards high-Tc low-pressure superconductivity in ternary superhydrides [J].

Di Cataldo, Simone ;

Heil, Christoph ;

von der Linden, Wolfgang ;

Boeri, Lilia .

PHYSICAL REVIEW B, 2021, 104 (02)

[8] Observation of the Wigner-Huntington transition to metallic hydrogen [J].

Dias, Ranga P. ;

Silvera, Isaac F. .

SCIENCE, 2017, 355 (6326) :715-718

[9] Superconductivity at 250 K in lanthanum hydride under high pressures [J].

Drozdov, A. P. ;

Kong, P. P. ;

Minkov, V. S. ;

Besedin, S. P. ;

Kuzovnikov, M. A. ;

Mozaffari, S. ;

Balicas, L. ;

Balakirev, F. F. ;

Graf, D. E. ;

Prakapenka, V. B. ;

Greenberg, E. ;

Knyazev, D. A. ;

Tkacz, M. ;

Eremets, M. I. .

NATURE, 2019, 569 (7757) :528-+

[10] Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system [J].

Drozdov, A. P. ;

Eremets, M. I. ;

Troyan, I. A. ;

Ksenofontov, V. ;

Shylin, S. I. .

NATURE, 2015, 525 (7567) :73-+

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