Abstract

Ground-state electronic structure and optical properties of distorted perovskite DyMnO3 are investigated in the frame of density functional theory within generalized gradient approximation (GGA). Optimized lattice constants are reasonable in agreement with experimental data. Electronic band structure, density of states and partial density of states of elements are obtained. It shows that DyMnO3 exhibit an indirect band gap of 0.91 eV. Dielectric function, optical reflectivity, refractive index, extinction coefficient, electron energy loss, and absorption coefficient are calculated and analyzed for radiation up to 35 eV.

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