High pressure phase transition and band structures of different phases in CeO2

We report a detailed theoretical calculation of the electronic band structure of CeO2 in cubic and orthorhombic phases under pressure using a tight-binding linear muffin-tin orbital method (TB-LMTO) within local density approximation (LDA). The compressibility behavior of this compound was discussed in the light of the changes occurring in the electronic structure. Apart from the electronic band structure and structural stability calculations, the density of states (DOS) and Fermi energies (Ef)(Ef) at various pressures are calculated. The calculated lattice parameter, transition pressure, bulk modulus and the pressure–volume relation are found out to be in good agreement with experimental results.