The elastic, electronic, and vibrational properties of pure CdF2: A first-principles study
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Date
2007
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Access Rights
info:eu-repo/semantics/embargoedAccess
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.
Description
Keywords
First-principles Calculation, Elastic Properties, Lattice Dynamics, Band Tructure
Journal or Series
Journal of Alloys and Compounds2007
WoS Q Value
Scopus Q Value
N/A
Volume
438
Issue
1-2
