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

Deligoz E., Colakoglu K., Ciftci Y.

CHINESE PHYSICS B, vol.21, no.10, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 21 Issue: 10
  • Publication Date: 2012
  • Doi Number: 10.1088/1674-1056/21/10/106301
  • Journal Name: CHINESE PHYSICS B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Keywords: ab initio calculations, lattice dynamical properties, thermodynamical properties, di-borides, RHENIUM DIBORIDE, 1ST-PRINCIPLES, TRANSITION, PRESSURE
  • Gazi University Affiliated: Yes


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.