First-principle lattice dynamics and thermodynamics of crystals

Recent first-principle phonon calculations make use of the standard DFT program, and the direct method. The procedure requires to optimize the structure, calculate the Hellmann-Feynman forces, construct the dynamical matrix, and hence all interesting phonon properties. The method has been already ap...

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Bibliographic Details
Published inJournal of physics. Conference series Vol. 92; no. 1; p. 012009
Main Author Parlinski, K
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 01.12.2007
Subjects
Crystal defects
Crystal lattices
Crystals
Dispersion curve analysis
First principles
Mathematical analysis
Multilayers
Phonons
Physics
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Summary:Recent first-principle phonon calculations make use of the standard DFT program, and the direct method. The procedure requires to optimize the structure, calculate the Hellmann-Feynman forces, construct the dynamical matrix, and hence all interesting phonon properties. The method has been already applied to a large number of crystal, crystal with defects, multilayers and surfaces to calculate the phonon dispersion curves, phonon density of states, and thermodynamical functions.
ISSN:1742-6596
1742-6588
1742-6596
DOI:10.1088/1742-6596/92/1/012009