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


Guler M., Uğur Ş. , Uğur G. , Guler E.

JOURNAL OF MOLECULAR STRUCTURE, vol.1200, 2020 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1200
  • Publication Date: 2020
  • Doi Number: 10.1016/j.molstruc.2019.127150
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE

Abstract

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.