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Improving Levine model for dielectric constants of transition metal compounds

J. Appl. Phys. 106, 094102 (2009); doi:10.1063/1.3253730

Published 3 November 2009

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C. Li, J. C. Li, J. S. Lian, and Q. Jiang
Key Laboratory of Automobile Materials (Jilin University), Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China
The density of states and optical properties of several transition metal compounds have been simulated using local density approximations+U. Results show that s electrons of nontransition elements in the compounds cannot be considered to have the same contribution on the number of valence electrons. In light of this observation, the parameter Gamma in the Levine model is improved, which leads to better prediction for dielectric constants of transition metal compounds. ©2009 American Institute of Physics
History: Received 10 July 2009; accepted 26 September 2009; published 3 November 2009
Permalink: http://link.aip.org/link/?JAPIAU/106/094102/1
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KEYWORDS and PACS

Keywords
PACS
  • 71.20.Nr
    Electronic structure of crystalline semiconductor compounds
  • 71.15.Mb
    Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure)
  • 77.22.Ch
    Permittivity (dielectric function)
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0021-8979 (print)   1089-7550 (online)
Publisher:
AIP is a member of CrossRef AIP

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