THERMAL PROPERTIES OF THE XB2 (X = Ag, Au) COMPOUNDS: A FIRST-PRINCIPLES STUDY


Ozisik H. B. , Colakoglu K., DELİGÖZ E.

INTERNATIONAL JOURNAL OF MODERN PHYSICS B, vol.27, no.12, 2013 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 27 Issue: 12
  • Publication Date: 2013
  • Doi Number: 10.1142/s021797921350046x
  • Title of Journal : INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Abstract

The thermodynamic properties of AgB2 and AuB2 compounds in AlB2 and OsB2-type structures are investigated from first-principles calculations based on density functional theory (DFT) using projector augmented waves (PAW) potentials within the generalized gradient approximation (GGA) for modeling exchange-correlation effects, respectively. Specifically, using the quasi-harmonic Debye model, the effects of pressure and temperature, up to 100 GPa and 1400 K, on the bulk modulus, Debye temperature, thermal expansion, heat capacity and the Gruneisen parameter are calculated successfully and trends are discussed.