Ab initio study of DyFe4Ge2 alloy

Abstract

Using density functional theory, the magnetic and electronic properties for DyFe4Ge2 alloy with four different structures were studied. The exchange-correlation effects were treated by the two approximations: local density approximation (LDA) and LDA+U. It is shown, that for all considered structures both approximations give rise to similar results for magnetic moments and partial densities of states for Fe (Ge) atoms. The DOS calculations for Dy atoms demonstrated significant difference between LDA and LDA+U results. The strongest antiferromagnetic and ferromagnetic interactions were found for iron atoms located on regular sublattices in orthorhombic structures.