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

doi:10.1016/j.commatsci.2011.03.006

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

32 Citations (SciVal)

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 language	English
Pages (from-to)	2280-2286
Number of pages	7
Journal	Computational Materials Science
Volume	50
Issue number	7
Early online date	31 Mar 2011
DOIs	https://doi.org/10.1016/j.commatsci.2011.03.006
Publication status	Published - 1 May 2011

Keywords

Band structure
Dielectric function
Elastic constants
Phase transition

ASJC Scopus subject areas

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

Access to Document

10.1016/j.commatsci.2011.03.006

Cite this

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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.",

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AB - 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.

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