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

Deligoz E., Colakoglu K., Ciftci Y.

CHINESE PHYSICS B, cilt.21, sa.10, 2012 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 21 Sayı: 10
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1088/1674-1056/21/10/106301
  • Dergi Adı: CHINESE PHYSICS B
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: ab initio calculations, lattice dynamical properties, thermodynamical properties, di-borides, RHENIUM DIBORIDE, 1ST-PRINCIPLES, TRANSITION, PRESSURE
  • Gazi Üniversitesi Adresli: Evet

Özet

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.