Elastic and electronic properties of Ce2O3 from first principles

Abstract Elastic and electronic properties of Ce 2 O 3 have been investigated by performing calculations using the local-density approximation plus U (LDA +  U ) scheme in the frame of density functional theory (DFT). The strong on-site Coulomb repulsion of the localized Ce 4 f electrons is amended by the LDA +  U formalism, showing that Ce 2 O 3 is quite sensitive to the change of U ; the optimized choice of U is 6 eV. The calculated lattice constants, insulating gap, and bulk modulus agree well with the available experimental and other theoretical data. Moreover, the anisotropies, the compressional and shear wave velocities, Young’s modulus, Poisson’s ratio, as well as the Debye temperature have been calculated for U  = 0, 2, 4 and 6 eV. It has been found that the elastic constants, bulk modulus, shear modulus, acoustic velocities, and Debye temperature of Ce 2 O 3 are consistently decreasing upon increasing the U value.