Theoretical Investigation of the Phase Transition, Elastic and Superconductivity Properties of LaS Under Pressure

被引：4

作者：

Gao, Jing ^{[1
]}

Liu, Yindi ^{[1
]}

Zhang, Qiaoling ^{[1
]}

Qi, Guisheng ^{[1
]}

Jiao, Weizhou ^{[1
]}

机构：

[1] North Univ China, Higher Educ Key Lab High Grav Sci & Technol Chem, Taiyuan 030051, Shanxi, Peoples R China

来源：

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM | 2014年 / 27卷 / 11期

关键词：

Phase transition; Elastic properties; Debye temperature; Superconductivity; LANTHANUM MONOCHALCOGENIDES; THERMODYNAMIC PROPERTIES; 1ST-PRINCIPLES; CHALCOGENIDES; TEMPERATURE; CONSTANTS; TM;

D O I：

10.1007/s10948-014-2632-y

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The first-principles method has been performed to investigate the phase transition, elastic, thermodynamic and superconductivity properties of lanthanum monosulphide (LaS) under pressure. A structural phase transition from the NaCl-type (B-1) to CsCl-type (B-2) structure is found to occur at around 16.8 GPa. The calculated ground state properties such as lattice constants, bulk modulus, and Debye temperatures are in good agreement with experimental data. Finally, the pressure dependence of the theoretical elastic constants and elastic modulus of LaS has been studied. The observations show that LaS is mechanically stable not only in B-1 phase below 8.77 GPa but also in B-2 phase under high pressure. LaS is ductile in B-1 phase while brittle in B-2 phase. The present observation of physical properties in B-2 phase of LaS needs validation by future experimental.

引用

页码：2455 / 2460

页数：6

共 32 条

[1] A SIMPLIFIED METHOD FOR CALCULATING DEBYE TEMPERATURE FROM ELASTIC CONSTANTS [J].