Computational insights into the structural, mechanical, optical, electronic and magnetic properties of EuTiO3 semiconductor in cubic-perovskite using FP-LAPW method

Abstract

Through the ab initio density functional calculations, we have investigated structural, elastic, electronic, and optical properties of EuTiO3-perovskite employing the full-potential linearized augmented plane-wave (FP-LAPW) method. This study reveals that EuTiO3 compound adopts an antiferromagnetic G-type state configuration. According to mean-field approximation (MFA) and SPR-KKR model, we have estimated Néel temperature. Mechanical properties have been also investigated indicating that EuTiO3 is mechanically stable in cubic perovskite structure and exhibits a ductile behavior. The band structure and density of states curves of EuTiO3-perovskite have been obtained using GGA + U and mBJ approximations with the inclusion of Hubbard's correction for the electrons of Eu-4f states in the G-AFM ground state. A semiconductor behavior is revealed with a direct band-gap of 0.90 eV, which makes it a suitable material for photovoltaic applications. Furthermore, we have investigated the optical properties of EuTiO3 perovskite, which consists of determining the dielectric function and computing the absorption coefficient as a function of incident photon energy.