Dependence of pressure on elastic, electronic and optical properties of CeO2 and ThO2: A first principles study

A. Boudjemline, L. Louail, Mazharul M. Islam, B. Diawara

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)

Abstract

The phase transformation of CeO2 and ThO2 from fluorite to cotunnite-type structure under pressure is predicted within the density functional theory implemented with the GGA-PW91 method, the pressure induced structural phase transition occurs at 28.9 GPa for CeO2 and 29.8 GPa for ThO2. These values are in excellent agreement with the experimentally measured data. The elastic, electronic and optical properties at normal as well as for high-pressure phase have been calculated, particular attention is devoted to the cotunnite phase. Further, the dependence of the elastic constants, the bulk modulus B, the energy band gaps and the dielectric function on the applied pressure are presented.

Original languageEnglish
Pages (from-to)2280-2286
Number of pages7
JournalComputational Materials Science
Volume50
Issue number7
Early online date31 Mar 2011
DOIs
Publication statusPublished - 1 May 2011

Keywords

  • Band structure
  • Dielectric function
  • Elastic constants
  • Phase transition

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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