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

Güler M., UĞUR Ş., UĞUR G., Güler E.

Journal of Molecular Structure, vol.1200, 2020 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1200
  • Publication Date: 2020
  • Doi Number: 10.1016/j.molstruc.2019.127150
  • Journal Name: Journal of Molecular Structure
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Keywords: TlBr, TlCl, DFT, GGA, Elastic, Mechanical, PHASE-TRANSITION, PRESSURE, BEHAVIOR
  • Ankara Haci Bayram Veli University Affiliated: Yes

Abstract

© 2019 Elsevier B.V.We performed first principles calculations to determine the typical cubic elastic constants (C11, C12 and C44), 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.