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Partical Account of Interelectron Correlation in the Theory of Band Structure of Crystals with Sphalerite and Diamond Lattices
Author(s) -
Lyapin V. G.,
Tolpygo K. B.
Publication year - 1967
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.19670230145
Subject(s) - spins , degenerate energy levels , diamond , atomic orbital , valence (chemistry) , electron , modern valence bond theory , sphalerite , atomic physics , valence band , condensed matter physics , physics , chemistry , molecular physics , valence bond theory , quantum mechanics , pyrite , mineralogy , organic chemistry
The many‐electron theory of the valence band structure in diamond‐like and sphaleritetype crystals, developed in [4, 5], is discussed with reference to Löwdin's AMO method. The one‐electron orbitals appearing in [4, 5] are shown to be equivalent to the functions used in the refined many‐parameter AMO method. The present treatment of the state of a crystal containing a hole includes consideration of the correlation between the two electrons with opposite spins which form a valence bond. Thus, the many‐electron approach makes the approximation used more flexible, and gives a more accurate value of the hole energy E ( k ) than the one‐electron theories [2]. It also leads to eight twofold spin‐degenerate valence bands (neglecting the spin‐orbit interaction) as opposed to four valence bands in [2]. The “additional” valence bands seem to display themselves in X‐ray emission spectra of the crystals considered.