A First-Principles Study on Electronic and Optical Properties of Distorted Perovskite DyMnO3

doi:10.19596/j.cnki.1001-246x.7645

Abstract

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.

Key words: distorted perovskite, electronic structure, optical property, first-principles

CLC Number:

O481.1

CAI Lugang. A First-Principles Study on Electronic and Optical Properties of Distorted Perovskite DyMnO₃[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(3): 350-356.

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A First-Principles Study on Electronic and Optical Properties of Distorted Perovskite DyMnO₃

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