Key points are not available for this paper at this time.
The renormalized-atom approach, first used by Chodorow, is shown to yield quantitative estimates of some of the essential potential-dependent parameters characterizing transition-metal band structures on the basis of essentially atomic considerations. These are the position ₁ of the conduction-band minimum, the mean d-band energy, the energies associated with d-band extrema, and the degree of s-d hybridization as defined within the Heine-Hubbard pseudopotential schemes. The estimates of ₁ and the d-band extrema utilize "renormalized-atom" band potentials within the Wigner-Seitz cell in which the interelectronic exchange is taken into account without resort to the ^1{3} approximation and incorporate the appropriate boundary conditions at the Wigner-Seitz radius rₖₒ. The results have comparable accuracy with those obtained from augmented-plane-wave calculations employing the same crystal potential within the muffin-tin approximation. The band results are qualitatively similar to those obtained using more conventional ^1{3} potentials. The Wigner-Seitz viewpoint is thereby seen to be useful in obtaining quantitative results for certain high-symmetry points in k space aside from ₁ with far less computational effort. In addition, the present scheme may provide a better starting point for dealing with d-d exchange-correlation effects. Also discussed are a number of features general to the problem of constructing adequate transition-metal crystal potentials, in particular, how to deal with nonintegral d- and conduction-electron counts per atom, and configuration and/or multiplet averaging.
Hodges et al. (Mon,) studied this question.