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Number of results

Journal

2008 | 6 | 4 | 802-807

Article title

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

Content

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Languages of publication

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.

Contributors

  • Department Of Physics, Gazi University, Teknikokullar, 06500, Ankara, Turkey
  • 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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