Hyperfine interactions and electronic structures of BaFe 2 As 2 : a first-principles LDA+U study

The hyperfine parameters of hyperfine fields, electric field gradients and isomer shifts at the Fe site are investigated based on the first-principles calculations of the electronic structures using LDA (GGA)+U method in the low-temperature orthorhombic antiferromagnetic phase of undoped BaFe₂As₂. It is fond that the electric field gradient of Fe nucleus is highly related with the electronic structures close to the Fermi level. Though the addition of negative on-site Coulomb interaction to Fe-3d states improves the calculated magnetic moment of Fe atom and the hyperfine parameters of Fe nucleus when U = ?0.1 Ry (?0.08 Ry) for GGA+U (LDA+U) method, a negative U correction does not capture the right physics of this system. The calculations prove the strong coupling between the magnetic, structural and electronic properties in antiferromagnetic BaFe₂As₂ parent.