First principles study of elastic and mechanical properties of TlBr and TlCl compounds

被引：14

作者：

Guler, M. ^{[1
]}

Ugur, S. ^{[2
]}

Ugur, G. ^{[2
]}

Guler, E. ^{[1
]}

机构：

[1] Ankara Haci Bayram Veli Univ, Dept Phys, Ankara, Turkey

[2] Gazi Univ, Dept Phys, Ankara, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2020年 / 1200卷

关键词：

TlBr; TlCl; DFT; GGA; Elastic; Mechanical; PHASE-TRANSITION; PRESSURE; BEHAVIOR;

D O I：

10.1016/j.molstruc.2019.127150

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：

We performed first principles calculations to determine the typical cubic elastic constants (C-11, C-12 and C-44), bulk modulus (B), shear modulus (G) and Young's modulus (E) of TlBr and TlCl compounds. We employed two different GGA functionals, the Perdew-Wang 1991 (PW91) and the Perdew-Burke-Ernzerhof (PBE) for the exchange and correlation energy to present calculations. Our results for the elastic constants, bulk modulus, shear modulus and Young's modulus of TlBr and TlCl compounds were compared both with former experiments and theoretical data. Present results are found to be satisfactory and better than some earlier literature data. (C) 2019 Elsevier B.V. All rights reserved.

引用

页数：4

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