Lattice dynamical properties of ScB2, TiB2, and VB2 compounds


Deligoz E., Colakoglu K., Ciftci Y.

SOLID STATE COMMUNICATIONS, vol.149, pp.1843-1848, 2009 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 149
  • Publication Date: 2009
  • Doi Number: 10.1016/j.ssc.2009.07.010
  • Title of Journal : SOLID STATE COMMUNICATIONS
  • Page Numbers: pp.1843-1848
  • Keywords: Heat capacity, Phonons, Thermodynamic properties, ELASTIC PROPERTIES, TITANIUM DIBORIDE, MGB2, 1ST-PRINCIPLES, PRESSURE, ZRB2

Abstract

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.