Electronic, transport and optical properties in perovskite compound LaGaO3

Abstract

The perovskite-type oxides ABO _3 have a multifunctional application in different area such as promising new anode for rechargeable batteries (Ni/MH), photovoltaic and photochromic, because of their properties variety. In this work, we interested on the calculation of the electronic, optical and transport properties of the lanthanum gallate perovskite oxides compound, using the first-principles calculations based on the density functional theory. We determined the exchange and correlation effects by a Generalized Gradient Approximation of Perdew−Burke−Ernzerhof (GGA-PBE). As results the energy gaps of LaGaO _3 compound with GGA-PBE have been found as 3.61 eV, from the transport properties we notice that LaGaO _3 is P-type materials with electrical conductivity varied from 0 (Ω.m.s) ^−1 at 0 K to 10 × 10 ^20 (Ω.m.s) ^−1 at 800 K.

Keywords

• Perovskite compound LaGaO3
• Ab initio calculations
• GGA approximation
• Multifunctional applications