Ab initio studies of phonons in MgO by the direct method including LO mode

Authors
Parlinski, K Lazewski, J Kawazoe, Y
Citation
K. Parlinski et al., Ab initio studies of phonons in MgO by the direct method including LO mode, J PHYS CH S, 61(1), 2000, pp. 87-90
Citations number
18
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
ISSN journal
00223697 → ACNP
Volume
61
Issue
1
Year of publication
2000
Pages
87 - 90
Database
ISI
SICI code
0022-3697(200001)61:1<87:AISOPI>2.0.ZU;2-7
Abstract
The ab initio method within the local-density approximation is applied to c alculate the Hellmann-Feynman forces for the cubic and elongated supercells of the polar MgO crystal. From these forces, using the direct method, the phonon dispersion relations and the phonon density of states are derived. T he LO/TO splitting was extracted from phonon frequencies found within the e longated supercell. (C) 1999 Elsevier Science Ltd. All rights reserved.