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Advances in quantum chemistry. Vol. 6: 1972 by Per-Olov Löwdin

By Per-Olov Löwdin

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We must set up the localized functions by making linear combinations of the occupied Bloch functions only, and this will include only the lower states of certain partially occupied energy bands, not the upper ones. As a result of this, the localized functions will appear to be made up out of fractional numbers of electrons in the various atomic orbitals. For isolated atoms, this situation has been discussed by Slater et a/. (3969b) and by Slater (1970), particularly for the spin-polarized case, as is found in the 3d transition elements.

1967), Fong and Cohen (1970), Goodings and Harris (1969a, b), Hagston (1968a), Hubbard and Dalton (1968), Hubbard and Jain (1968), Kodling (1970), Mattheiss (1964b), Mijnarends (1969), Mueller and Phillips (1967), Safer et a/. (1969a), SNOWand Waber (1967, 1969), Snow (1968a), Sokoloff (1967), Wakoh (1965), Zornberg and Mueller (1966). C u 2 0 : Brahms et a/, (1966, 1967), Dahl(1967), Dahland Switendick (1966). CuCl: Song (1967a, b, c). CuZn (Brass): Amar e? a/. (1966, 1967), Arlinghaus (1967a, b, 1969),Johnson and Amar (1965), Pant andJoshi (1969a).

Zn3As2: Lin (1969). ZnSe: Collins et al. (1971), Eckelt (1967), Raccah et al. (1970), Stukel et al. (1969, 197Oa, b). ZnTe: Eckelt (1967). Ga: Heine (1968), Reed (1969), Wood (1966). Gap: Pollak, Higginbotham, and Cardona (1966). Gas: Bassani and Parravicini (1967). GaAs: Cardona et al. (1965), Chaves et al. (1966), Collins et al. (1970), Herman and Spicer (1968), Pollak and Cardona (1966), Saslow et al. (1967). GaSe: Bassani and Parravicini (1967). 46 John C. Slater GaSb: Zhang and Callaway (1969).

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