A combinatorial study of inverse Heusler alloys by first-principles computational methods

Journal of Computational Chemistry

Volumn 31, Issue 3, 2010, Pages 612-619

  Gilleßsen, Michael ^a   Dronskowski, Richard ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

Combinatorial chemistry; Density functional theory; Ferromagnetism; Inverse Heusler alloys; Tetragonal distortion

Indexed keywords

COMBINATORIAL CHEMISTRY; COMBINATORIAL STUDIES; COMPUTATIONAL STUDIES; ELECTRON CONCENTRATION; ENTHALPIES OF FORMATION; FIRST-PRINCIPLES; FULL HEUSLER ALLOY; HEUSLER ALLOYS; PLANE WAVE; PSEUDOPOTENTIALS; SATURATION MOMENT; STRUCTURAL DISTORTIONS; TETRAGONAL DISTORTION; TETRAGONAL PHASE; TOTAL-ENERGY CALCULATIONS;

ALLOYS; BIOASSAY; BIOCHIPS; COPPER COMPOUNDS; CRYSTAL STRUCTURE; FERROMAGNETISM; MAGNETIC PROPERTIES; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 75649098232     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21358     Document Type: Article

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