Recent KKR Band Calculations

Abstract

Among the computational methods for energy band calculations the KKR method has obtained an important place. The transparent physical concept of scattering on which this method is based has two immediate advantages. 1) In angular momentum representation the lattice geometry and the potential of the ions are separated, thus structure constants which are determined only by the lattice geometry can be calculated once and than be used in all crystals with same symmetry. 2) Energy eigenvalues converge rapidly with increasing angular momentum, thus the dimension of secular determinants is kept small. These advantages together with the simplicity of the muffin-tin approximation for the crystal potential made most recently possible energy band calculations for small gap semiconductors, semiconductors, ionic and van-der Waals crystals on which we report in section 3.