Structural, electronic and lattice dynamical properties of perovskite CaZrO3 under high pressure
作者： B. Moses Abraham , N. Yedukondalu , G. Vaitheeswaran
DOI: 10.1063/1.4980595
关键词:
摘要: We report the structural, electronic and lattice dynamical properties of perovskite CaZrO3 (CZO) under pressure up to 30 GPa using density functional theory calculations. The obtained parameters bulk modulus standard PBE-GGA are in good agreement with experimental data. computed phonon dispersion curves at 0 pressures show stability ambient phase CZO high pressure. calculated structure Tran-Blaha modified Becke-Johnson (TB-mBJ) potential shows that is a direct band gap insulator 4.93 eV which closely comparable value 5.7 it found increase
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