Lattice dynamical properties of ScB2, TiB2, and VB2 compounds

Deligoz E., Colakoglu K., Ciftci Y.

SOLID STATE COMMUNICATIONS, cilt.149, ss.1843-1848, 2009 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 149
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1016/j.ssc.2009.07.010
  • Dergi Adı: SOLID STATE COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1843-1848
  • Anahtar Kelimeler: Heat capacity, Phonons, Thermodynamic properties, ELASTIC PROPERTIES, TITANIUM DIBORIDE, MGB2, 1ST-PRINCIPLES, PRESSURE, ZRB2
  • Gazi Üniversitesi Adresli: Evet

Özet

We have investigated the structural and lattice dynamical properties of XB2(X = Sc, V, Ti) by using first-principles total energy calculations. Specifically, the lattice parameters (a, c) of the stable phase, the bond lengths of X-B and B-B atoms, phonon dispersion curves and the corresponding density of states, and some thermodynamical quantities such as internal energy, entropy, heat capacity, and their temperature-dependent behaviours, are presented. The obtained results for structural parameters are in good agreement with the available experimental and other theoretical studies. (C) 2009 Elsevier Ltd. All rights reserved.