Structural, electronic, magnetic, optical, and thermoelectric properties of the perovskite oxides LaMO3 (M=Mn and Cr): An Ab initio calculations

Abstract

This study examines the structural, magnetic, electronic, optical, and thermoelectric characteristics of the perovskite oxides LaMO₃ (M = Mn and Cr) using density functional theory (DFT), performed using generalized gradient approximation within the Hubbard parameter U to calculate the different properties of the perovskite oxides LaMO₃ (M = Mn and Cr) to correct the band-gap in the Wien2k software. Besides, the data indicate that LaMnO₃ exhibits ferromagnetic semiconductor materials, while LaCrO₃ shows antiferromagnetic semiconductor behavior. Indeed, well-detailed interpretations of optical properties. Thermoelectric properties such as Seebeck coefficient (S), electrical conductivity (σ/τ), thermal conductivity (k_e/τ), power factor (S²σ/τ), and figure of merit (ZT), Hall coefficient (R_H) are plotted and discussed versus temperature using BoltzTraP.