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 28.9GPa for CeO2 and 29.8GPa 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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