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 (SCI-Expanded) identifier identifier


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.