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.

References in corpus (17)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Phonons and related properties of extended systems from density-functional perturbation theory
• Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems
• Electron-phonon interactions from first principles
• Systematic treatment of displacements, strains and electric fields in density-functional perturbation theory
• Origin of magnetoelectric behavior in BiFeO${}_3$
• First-principles predictions of low-energy phases of multiferroic BiFeO3
• Raman spectroscopy of rare-earth orthoferrites RFeO3 (R = La, Sm, Eu, Gd, Tb, Dy)
• Hybrid functional study of proper and improper multiferroics
• Spin-phonon coupling in multiferroic RCrO${}_3$ (R-Y, Lu, Gd, Eu, Sm): A Raman study
• Unraveling the Jahn-Teller effect in Mn doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional
• k=0 magnetic structure and absence of ferroelectricity in SmFeO3
• The multiferroic phase of DyFeO${}_3$:an ab--initio study
• Electronic structure, magnetism, and optical properties of orthorhombic GdFeO3 from first principles
• Nanosize effect: Enhanced compensation temperature and existence of magneto-dielectric coupling in SmFeO3
• Origin of Ferroelectricity in Orthorhombic LuFeO${}_3$

Cited by in corpus (3)

• Unravelling the role of Sm 4f electrons in the magnetism of SmFeO${}_3$
• Structure-property relationships for weak-ferromagnetic perovskites
• Lattice dynamics and mixing of polar phonons in the rare-earth orthoferrite TbFeO${}_3$