An efficient magnetic tight-binding method for transition metals and alloys

Abstract

Abstract An efficient parameterized self-consistent tight-binding model for transition metals using s, p and d valence atomic orbitals as a basis set is presented. The parameters of our tight-binding model for pure elements are determined from a fit to bulk ab-initio calculations. A very simple procedure that does not necessitate any further fitting is proposed to deal with systems made of several chemical elements. This model is extended to spin (and orbital) polarized materials by adding Stoner-like and spin–orbit interactions. Collinear and non-collinear magnetism as well as spin-spirals are considered. Finally the electron–electron intra-atomic interactions are taken into account in the Hartree–Fock approximation. This leads to an orbital dependence of these interactions, which is of a great importance for low-dimensional systems and for a quantitative description of orbital polarization and magneto-crystalline anisotropy. Several examples are discussed.