Correlated Hartree-Fock band structures for transition metals
The Method of Local Orbitals has been applied to the calculation of electronic properties of transition metal systems with good metallic behavior. Hartree-Fock energy band structures employing nonlocal exchange are reported for paramagnetic and ferromagnetic nickel, palladium, and palladium hydride, and an approximate correlation correction scheme is shown to yield encouraging results. The resulting nickel band structures are found to be in excellent agreement with recent optical experiments, while available information indicates our calculated energy bands for palladium to be somewhat too narrow. Our study of stoichiometric palladium hydride, for which no direct experimental comparisons exist, exhibits a strong dependence of the resulting electronic structure on the degree of charge transfer between palladium and hydrogen sites. We speculate that charge transfer is probably important in experimentally studied nonstoichiometric samples of palladium hydride and that the direction of transfer is toward the palladium sites.
Hartree-Fock, correlated Hartree-Fock band structures, transition metals, method of local orbitals, nonlocal exchange
University of Illinois - Urbana-Champaign
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