A first-principles studies on TIX (X=P, As)
[ X ]
Tarih
2008
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Versita
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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.
Açıklama
Anahtar Kelimeler
Ab Initio Calculations, Elastic Properties, Thermodynamic Properties, Mechanical Properties
Kaynak
Central European Journal of Physics
WoS Q Değeri
N/A
Scopus Q Değeri
N/A
Cilt
6
Sayı
4
