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Title: Investigation of optoelectronic properties of cubic perovskite LaGaO{sub 3}

The structural, electronic, bonding and optical properties of cubic perovskite LaGaO{sub 3} 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.
Authors:
; ; ; ;  [1]
  1. Modelling and Simulation in Materials Science Laboratory, Department Of Physics, Andhra University, Visakhapatnam-530 003 (India)
Publication Date:
OSTI Identifier:
22308879
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1620; Journal Issue: 1; Conference: Optics 14: International conference on optics: Light and its interactions with matter, Calicut, Kerala (India), 19-21 Mar 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION; COVALENCE; DENSITY FUNCTIONAL METHOD; DIELECTRIC MATERIALS; ELECTRONIC STRUCTURE; ENERGY GAP; EV RANGE; GALLIUM OXIDES; LANTHANUM COMPOUNDS; LATTICE PARAMETERS; PEROVSKITE; POTENTIALS; REFLECTIVITY; REFRACTIVE INDEX; W CODES; WAVE PROPAGATION