Magnetism and the potential energy hypersurfaces of Fe53 to Fe57

Computational Materials Science

Volumn 35, Issue 3, 2006, Pages 297-301

  Köhler, Christof ^a,b   Seifert, Gotthard ^b   Frauenheim, Thomas ^a  

^a UNIVERSITY OF PADERBORN   (Germany)

^b DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

Clusters; DFT; Genetic algorithm; Tight binding; Transition metal

Indexed keywords

CHARGE TRANSFER; GENETIC ALGORITHMS; MAGNETIC MOMENTS; MAGNETISM; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; SURFACE CHEMISTRY;

CLUSTERS; DFT; POTENTIAL ENERGY HYPERSURFACES; TIGHT-BINDING (TB);

IRON;

EID: 28444465808     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2004.09.056     Document Type: Conference Paper

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26. Comparing to [13] it has to be taken into account that no relaxation was performed in that DFT study, see also [12]. As has been demonstrated in [14] and Section 3 this has a strong influence on the magnetic ordering.