Computational insights in predicting structural, mechanical, electronic, magnetic and optical properties of EuAlO3 cubic-perovskite using FP-LAPW method

Abstract

In this work, we have investigated structural, elastic, electronic, magnetic and optical properties of EuAlO3-cubic perovskite using FP-LAPW. Structural and elastic obtained results using GGA-PBEsol have shown the ferromagnetic phase stability of EuAlO3. The elastic constant and their related parameters such as Poisson’s ratio, Young modulus, shear modulus and Debye temperature have been estimated. Shear modulus and bulk modulus which have been calculated by Voigt, Reuss and Hill approximations have shown that EuAlO3 has a weak elastic anisotropy. This behavior has been confirmed by the analyses of 3D surface of the directional dependence of Young’s modulus, which is almost spherical with a small deformation. Both B/G ratioand Cauchy pressure show that EuAlO3 has a brittle nature. Spin polarized electronic properties, especially band structure and density of states curveshave been calculated by combiningGGA + U and TB-mBJ approaches. The obtained results have shown that EuAlO3adopt a half-metallic behavior. The obtained result of spin polarization, which is 100% at the Fermi level, has confirmed the half-metallic behavior of this compound. Furthermore, optical properties, including real and imaginary parts of the dielectric function, refractive index and extinction coefficient have been investigated.