Lechermann, F.F.LechermannFähnle, M.M.FähnleMeyer, B.B.MeyerElsässer, C.C.Elsässer2022-03-032022-03-032004https://publica.fraunhofer.de/handle/publica/20679610.1103/PhysRevB.69.165116The influence of electronic correlations on the intimate relations between magnetism and structure of Fe-Al subsystems is investigated by the LDA+U method in the two currently used versions, around mean field (AMF) and fully localized limit (FLL). The calculations were performed with the new Suttgart spin-polarized ab initio mixed-basis pseudopotential LDA+U code which is able to calculate both total energies and forces and thus to deal with structural relaxations. Both LDA+U versions yield coherent results concerning the energetical hierarchy for Fe3Al, i.e., a stabilization of the experimentally stabel DO3 structure against the Ll 2 structure at moderate values of U, although the details concerning absolute energy shifts, lattice constant, and magnetism differ. For Fe impurities in Al the AMF result resembles the local-spin-density approximation result of a vanishing magnetic moment through structural relaxations, whereas with the FLL functional the magnetic moment remains finite.enalloydensity functional theorylocal density approximationgradient and other correctioncomputational methodologylocal moments in compounds and alloysKondo effectvalence fluctuationheavy fermion531620530journal article