A first-principles studies on TIX (X=P, As)


ÇİFTCİ Y., Colakoglu K., DELİGÖZ E.

CENTRAL EUROPEAN JOURNAL OF PHYSICS, vol.6, no.4, pp.802-807, 2008 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 6 Issue: 4
  • Publication Date: 2008
  • Doi Number: 10.2478/s11534-008-0109-y
  • Journal Name: CENTRAL EUROPEAN JOURNAL OF PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.802-807
  • Keywords: ab initio calculations, elastic properties, thermodynamic properties, mechanical properties, TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, ELASTIC-CONSTANTS, BASIS-SET, METALS, PHASES
  • Gazi University Affiliated: Yes

Abstract

We present an ab initio study of the structural, electronic and thermodynamic properties of TIX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations implemented in VASP (Viena Ab-initio Simulation Package) is used. The calculated lattice parameter, elastic constants, and band structures are compared with other available theoretical results, and good agreement is obtained. In addition, we have calculated the transition pressure (P(t)) from zinc-blende (ZB) to (rock-salt) NaCl structures, and have examined some thermodynamic properties.