Document Detail

Environmental tight-binding modeling of nickel and cobalt clusters.
MedLine Citation:
PMID:  23406579     Owner:  NLM     Status:  Publisher    
Tight-binding models derived from density functional theory potentially provide a systematic approach to the development of accurate and transferable models of multicomponent systems. We introduce a systematic methodology for environmental tight binding in which both the overlap and environmental contributions to the electronic structure are included. The parameters of the model are determined directly from ab initio considerations, thus providing a formal conceptual link to density functional approaches. In order to test the validity of the approach, the model is applied to small clusters of Ni and Co, whose electronic structure is largely determined by the interplay of tightly bound d-valent states and the disperse s-states. We numerically illustrate that it is essential to include environmental contributions in the tight-binding approach in order to reliably reproduce the electronic structure of such clusters.
Eunan J McEniry; Ralf Drautz; Georg K H Madsen
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-2-14
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  25     ISSN:  1361-648X     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2013 Feb 
Date Detail:
Created Date:  2013-2-14     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  -    
Other Details:
Languages:  ENG     Pagination:  115502     Citation Subset:  -    
Interdisciplinary Centre for Advanced Materials Simulation, Ruhr Universität Bochum, Germany.
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