Magnetic ordering and electronic structure of the ternary iron arsenide BaFe2As2

Abstract

In this paper, we report structural parameters, magnetic ordering and the electronic structure of the tetragonal and orthorhombic ternary iron arsenide compound [Formula: see text]. Ab initio calculations are performed by the means of full-potential linearized augmented plane waves plus local orbitals method for both spin states. The local spin density plus Hubbard potential ([Formula: see text]) and generalized gradient plus Hubbard potential ([Formula: see text]) approximations are used to treat the exchange and correlation potentials. The results mainly show that orthorhombic [Formula: see text] compound has an antiferromagnetic spin ordering. Both spin-up and spin-down polarizations are considered to investigate the band structure, density of states and electron charge density. High density of states population at the Fermi level reveals metallic character of this material. The magnetism property arises essentially from the [Formula: see text] orbital of iron atom.