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Density of localized states—Effect of the next‐nearest neighbour interaction
Author(s) -
Stȩślicka Maria,
Smith E. R.
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.560120864
Subject(s) - overlayer , crystal (programming language) , density of states , nearest neighbour , condensed matter physics , k nearest neighbors algorithm , surface states , local density of states , surface (topology) , chemistry , molecular physics , physics , geometry , mathematics , artificial intelligence , computer science , programming language
The density of localized states is computed for a simple cubic crystal and comparison is made between the tight‐binding (TBA) and next‐nearest neighbour (NNN) approximation. Including the NNN interaction produces a drastic change in the density of states. For a crystal with a clean surface, the energy distribution is not symmetrical and the density of states can exhibit two distinctive maxima, while for a crystal with a complete overlayer of foreign atoms on its surface, the splitting of the tba band into two bands occurs and each of them has a characteristic, very sharp maximum.