Tight-Binding Total Energy Methods for Magnetic Materials and Multi-Element Systems

Abstract

The classic paper of Slater and Koster [1] described a method for modifying a linear combination of atomic orbitals (LCAO) for use in an interpolation scheme to determine energy bands over the entire Brillouin zone while only fitting to the results of first-principles calculations at high symmetry points in the zone. This tight-binding (TB) method was shown to be extremely useful for the study of the band structure of solids with little computational cost. Harrison [2, 3] developed a “universal” set of parameters which are used both to obtain a basic understanding of band structures and for making approximate calculations. Papaconstantopoulos [4] computed the Slater-Koster parameters for most elements by fitting to results obtained from the first-principles augmented plane wave (APW) method. Numerous other applications of this method have appeared in the literature [5, 6].