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Energy bands of diatomic crystals in the many‐neighbor approximation
Author(s) -
Davison Sydney G.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560060641
Subject(s) - diatomic molecule , k nearest neighbors algorithm , spectral line , electron , atomic physics , physics , electronic band structure , surface (topology) , chemistry , condensed matter physics , molecular physics , quantum mechanics , molecule , mathematics , geometry , computer science , artificial intelligence
The molecular‐orbital method is used to examine the influence of n th nearest‐neighbor interactions on the 2‐band electron energy spectra of diatomic crystals. The n th order interaction is expressed asρ n , ρ being the next‐nearest‐neighbor parameter. The two main results are the vanishing of the band widths at certain values of ρ, and the crossing of the two bands in the sp ‐orbital model case. The importance of such band crossing to the existence of Shockley‐type surface states is pointed out, and the analogy is drawn between electron and phonon calculations.