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

Deligoz, E.; Colakoglu, K.; Ciftci, YASEMİN

doi:10.1016/j.jallcom.2006.08.049

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

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Deligoz E., Colakoglu K., Ciftci Y.

JOURNAL OF ALLOYS AND COMPOUNDS, vol.438, pp.66-71, 2007 (SCI-Expanded)

Publication Type: Article / Article
Volume: 438
Publication Date: 2007
Doi Number: 10.1016/j.jallcom.2006.08.049
Journal Name: JOURNAL OF ALLOYS AND COMPOUNDS
Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Page Numbers: pp.66-71
Gazi University Affiliated: Yes

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.