A first-principle study of the structural and lattice dynamical properties of CaX (X=S, Se, and Te)

Authors :: Engin Deligoz
Kemal Colakoglu
M. Bayrakci
Yasemin Oztekin Ciftci
Sabire Yazıcı Fen Edebiyat Fakültesi
Colakoglu, Kemal -- 0000-0003-4108-2404
Source :: High Pressure Research. 29:187-203
Publication Year :: 2009
Publisher :: Informa UK Limited, 2009.
Abstract: WOS: 000266245900002<br />We have studied structural, elastic, thermodynamic (Debye temperature and melting temperature), and lattice dynamical (phonon dispersion curves, heat capacity, and entropy) properties of CaX via ab initio calculations within the local density approximations. The results are compared with the available experimental and other theoretical data, and the agreement is, generally, quite good. We also predict the temperature and/or pressure-dependent behaviors of some mechanical, lattice dynamical, and thermodynamic properties for the same compounds.<br />Gazi University [05/2008-16]<br />This work was supported by the Gazi University Research Project Unit under Project No: 05/2008-16.

Subjects :: Lattice dynamics
Thermodynamic Properties
Chemistry
Phonon
First principle study
Melting temperature
Thermodynamics
Condensed Matter Physics
Heat capacity
symbols.namesake
Ab initio quantum chemistry methods
Elastic Properties
symbols
Mechanical Properties
Lattice Dynamics
Ab Initio Calculations
Debye model

Full Text Access

Tools