Structural, Elastic and Electronic Properties of $SmFe{O}_3$ using Density Functional Theory

Abstract

We perform first principles simulations for the structural, elastic and electronic properties of orthorhombic samarium orthoferrite $SmFe{O}_3$ within the framework of density functional theory. A number of different density functionals, such as local density approximation, generalized gradient approximation, Hubbard interaction modified functional, modified Becke$-$Johnson approximation and Heyd$-$Scuseria$-$Ernzerhof hybrid functional have been used to model the exact electron exchange-correlation. We estimate the energy of the ground state for different magnetic configurations of $SmFe{O}_3$. The crystal structure of $SmFe{O}_3$ is characterized in terms of the lattice parameters, atomic positions, relevant ionic radii, bond lengths and bond angles. The stability of the $SmFe{O}_3$ orthorhombic structure is simulated in terms of its elastic properties. For the electronic structure simulations, we provide estimates based on density functionals with varying degrees of computational complexities in the Jacob's ladder.