Density of localized states—Effect of the next‐nearest neighbour interaction | Zendy

Stȩślicka Maria | Zendy; Smith E. R. | Zendy

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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.

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