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2008 | 6 | 4 | 802-807
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
We present an ab initio study of the structural, electronic and thermodynamic properties of TlX(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.
Wydawca

Czasopismo
Rocznik
Tom
6
Numer
4
Strony
802-807
Opis fizyczny
Daty
wydano
2008-12-01
online
2008-09-27
Twórcy
  • Department Of Physics, Gazi University, Teknikokullar, 06500, Ankara, Turkey, yasemin@gazi.edu.tr
  • Department Of Physics, Gazi University, Teknikokullar, 06500, Ankara, Turkey
  • Department Of Physics, Aksaray University, 68100, Aksaray, Turkey
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11534-008-0109-y
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