Investigation of optoelectronic properties of cubic perovskite LaGaO3

作     者：K. Ephraim Babu N. Murali K. Vijaya Babu Paulos Taddesse Shibeshi V. Veeraiah 

作者机构：Modelling and Simulation in Materials Science Laboratory Department Of Physics Andhra University Visakhapatnam-530 003 India 

出 版 物：《AIP Conference Proceedings》 

年 卷 期：2014年第1620卷第1期

页      面：173-178页

学科分类：07[理学] 0702[理学-物理学] 

摘      要：The structural, electronic, bonding and optical properties of cubic perovskite LaGaO3 have been calculated using the full-potential linearized augmented plane wave (FP-LAPW) method in the density functional theory (DFT) as embodied in WIEN2k code. The modified Becke-Johnson (mBJ) potential is applied for the calculation of electronic and optical properties. The calculated lattice constant is in good agreement with the experimental result. The predicted band structure shows an indirect (M-X) band gap of 4.22 eV. The bonding in the material is of mixed covalent and ionic nature. Optical properties like dielectric function, refractive index, reflectivity, conductivity and absorption coefficient are presented.