Structural, elastic, vibrational, electronic and optical properties of SmFeO3 using density functional theory

We perform first principles simulations for the structural, elastic and electronic properties of orthorhombic samarium orthoferrite $SmFeO_3$ within framework density functional theory. A number different functionals, such as local approximation, generalized gradient Hubbard interaction modified functional, Becke$-$Johnson approximation Heyd$-$Scuseria$-$Ernzerhof hybrid have been used to model exact electron exchange-correlation. estimate energy ground state magnetic configurations $SmFeO_3$. The crystal structure is characterized in terms lattice parameters, atomic positions, relevant ionic radii, bond lengths angles. stability simulated its properties. For simulations, we provide estimates based on functionals with varying degrees computational complexities Jacob's ladder.