The elastic, electronic, and vibrational properties of pure CdF2: A first-principles study


Deligoz E., Colakoglu K., Ciftci Y.

JOURNAL OF ALLOYS AND COMPOUNDS, vol.438, pp.66-71, 2007 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 438
  • Publication Date: 2007
  • Doi Number: 10.1016/j.jallcom.2006.08.049
  • Title of Journal : JOURNAL OF ALLOYS AND COMPOUNDS
  • Page Numbers: pp.66-71

Abstract

Ab initio calculations, based on density functional theory and norm-conserving pseudopotentials, have been performed to investigate the some structural, elastic, electronic, and lattice-dynamical properties of pure CdF2. The calculated lattice parameter, phonon dispersion, and band structure are in accordance with the available experimental and other theoretical results. The pressure-dependent. behaviours of elastic constants and band-structural properties of CdF2 are also reported. (C) 2006 Elsevier B.V. All rights reserved.