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Journal
2008 | 6 | 4 | 802-807
Article title

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

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EN
Abstracts
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.
Publisher

Journal
Year
Volume
6
Issue
4
Pages
802-807
Physical description
Dates
published
1 - 12 - 2008
online
27 - 9 - 2008
Contributors
  • Department Of Physics, Gazi University, Teknikokullar, 06500, Ankara, Turkey, yasemin@gazi.edu.tr
  • Department Of Physics, Gazi University, Teknikokullar, 06500, Ankara, Turkey
author
  • Department Of Physics, Aksaray University, 68100, Aksaray, Turkey
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-008-0109-y
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