Critical investigation of potentials for band structure calculations

Abstract The non‐selfconsistent calculation of potentials for band structure calculations is critically investigated. As essential properties of the potential the d‐resonance of the phase shifts and the lower band edge of the s‐band are used. The former characterizes the energy of the d‐bands. For the latter an approximate expression is given in terms of phase shifts. The influence of the atomic wave functions, configuration, and exchange on the potential is investigated. In addition the Mattheiss‐potential is compared with the renormalized atom. The possibility to obtain absolute band energies is discussed.