Characterization and electronic structure calculations of the antiferromagnetic insulatorCa3FeRhO6

Abstract

We investigate the antiferromagnetic insulating nature of Ca3FeRhO6 both experimentally and theoretically. Susceptibility measurements reveal a Néel temperature TN ≃ 20 K, and a magnetic moment of 5.3µB /f. u., while Mössbauer spectroscopy strongly suggests that the Fe ions, located in trigonal prismatic sites, are in a 3+ high spin state. Transport measurements display a simple Arrhenius law, with an activation energy of ∼ 0.2 eV. The experimental results are interpreted with LSDA band structure calculations, which confirm the Fe 3+ state, the high-spin/low-spin scenario, the antiferromagnetic ordering, and the value for the activation energy.

Electronic structure calculations for inhomogeneous systems: Interfaces, surfaces, and nanocontacts

“…For the scalar-relativistic ASW calculations a recently implemented code is used, which particularly accounts for the non-spherical contributions to the charge density inside the atomic spheres [29,30]. Due to a reduced computational complexity, the ASW method is advantageous for dealing with complex structures which rely on unit cells with a large number of atoms [31][32][33][34][35][36]. This usually applies to surfaces and nanocontacts, as the crystal symmetry is broken.…”

Electronic structure of BaFe2As2 as obtained from DFT/ASW first‐principles calculations

“…We apply the augmented spherical wave method, which has the advantage that the band structure results can be interpreted intuitively in terms of atomic orbitals, by the spherical wave basis set [34,35]. The approach has been successfully used to describe a broad range of magnetic systems [36][37][38]. Our basis set comprises Ba 6s, 6p, 5d, Fe 4s, 4p, 3d, and As 4s, 4p, 4d orbitals.…”