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

ÇİFTCİ Y., Colakoglu K., DELİGÖZ E.

CENTRAL EUROPEAN JOURNAL OF PHYSICS, cilt.6, sa.4, ss.802-807, 2008 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 6 Sayı: 4
  • Basım Tarihi: 2008
  • Doi Numarası: 10.2478/s11534-008-0109-y
  • Dergi Adı: CENTRAL EUROPEAN JOURNAL OF PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.802-807
  • Anahtar Kelimeler: ab initio calculations, elastic properties, thermodynamic properties, mechanical properties, TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, ELASTIC-CONSTANTS, BASIS-SET, METALS, PHASES
  • Gazi Üniversitesi Adresli: Evet

Özet

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.