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

作者：Boudjemline A^*; Louail L; Islam Mazharul M; Diawara B

来源：Computational Materials Science, 2011, 50(7): 2280-2286.

DOI：10.1016/j.commatsci.2011.03.006

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

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.

• 出版日期2011-5