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

• Authors: Yasemin Ciftci , Kemal Colakoglu , Engin Deligoz
• 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.

Keywords

EN

ab initio calculations; elastic properties; thermodynamic properties; mechanical properties

Discipline

• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 71.15.Nc: Total energy and cohesive energy calculations
• 74.62.Fj: Effects of pressure

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2008
• Volume: 6
• Issue: 4
• Pages: 802-807

Dates

published

1 - 12 - 2008

online

27 - 9 - 2008

Contributors

author

Yasemin Ciftci

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

author

Kemal Colakoglu

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

author

Engin Deligoz

• Department Of Physics, Aksaray University, 68100, Aksaray, Turkey

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Identifiers

DOI

10.2478/s11534-008-0109-y