Lattice dynamical and thermodynamical properties of ReB2, RuB2, and OsB2 compounds in the ReB2 structure

doi:10.1088/1674-1056/21/10/106301

中国物理B ›› 2012, Vol. 21 ›› Issue (10): 106301-106301.doi: 10.1088/1674-1056/21/10/106301

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Lattice dynamical and thermodynamical properties of ReB₂, RuB₂, and OsB₂ compounds in the ReB₂ structure

E. Deligoz^a, K. Colakoglu^b, Y. O. Ciftci^b

a Department of Physics, Aksaray University, 68100, Aksaray, Turkey;
b Department of Physics, Gazi University, Teknikokullar, 06500, Ankara, Turkey

收稿日期:2012-01-02 修回日期:2012-05-21 出版日期:2012-09-01 发布日期:2012-09-01

Lattice dynamical and thermodynamical properties of ReB₂, RuB₂, and OsB₂ compounds in the ReB₂ structure

E. Deligoz^a, K. Colakoglu^b, Y. O. Ciftci^b

a Department of Physics, Aksaray University, 68100, Aksaray, Turkey;
b Department of Physics, Gazi University, Teknikokullar, 06500, Ankara, Turkey

Received:2012-01-02 Revised:2012-05-21 Online:2012-09-01 Published:2012-09-01
Contact: E. Deligoz E-mail:edeligoz@yahoo.com

摘要/Abstract

摘要： Structural and lattice dynamical properties of ReB₂, RuB₂, and OsB₂ in the ReB₂ structure are studied in the framework of density functional theory within the generalized gradient approximation. The present results show that these compounds are dynamically stable for the considered structure. The temperature-dependent behaviors of thermodynamical properties such as internal energy, free energy, entropy, and heat capacity are also presented. The obtained results are in good agreement with the available experimental and theoretical data.

关键词: ab initio calculations, lattice dynamical properties, thermodynamical properties, diborides

Abstract: Structural and lattice dynamical properties of ReB₂, RuB₂, and OsB₂ in the ReB₂ structure are studied in the framework of density functional theory within the generalized gradient approximation. The present results show that these compounds are dynamically stable for the considered structure. The temperature-dependent behaviors of thermodynamical properties such as internal energy, free energy, entropy, and heat capacity are also presented. The obtained results are in good agreement with the available experimental and theoretical data.

Key words: ab initio calculations, lattice dynamical properties, thermodynamical properties, diborides

中图分类号: (Phonon states and bands, normal modes, and phonon dispersion)

63.20.D-

71.15.Nc (Total energy and cohesive energy calculations) 65.40.Ba (Heat capacity)

E. Deligoz, K. Colakoglu, Y. O. Ciftci. Lattice dynamical and thermodynamical properties of ReB₂, RuB₂, and OsB₂ compounds in the ReB₂ structure[J]. 中国物理B, 2012, 21(10): 106301-106301.

E. Deligoz, K. Colakoglu, Y. O. Ciftci. Lattice dynamical and thermodynamical properties of ReB₂, RuB₂, and OsB₂ compounds in the ReB₂ structure[J]. Chin. Phys. B, 2012, 21(10): 106301-106301.

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Lattice dynamical and thermodynamical properties of ReB₂, RuB₂, and OsB₂ compounds in the ReB₂ structure

Lattice dynamical and thermodynamical properties of ReB₂, RuB₂, and OsB₂ compounds in the ReB₂ structure

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