Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets

Journal of Solid State Chemistry

Volumn 176, Issue 2, 2003, Pages 400-411

  Ruiz, Eliseo ^a   Llunell, Miquel ^a   Alemany, Pere ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

Author keywords

CuGeO3; Density functional theory; Dicyanamides; Exchange coupling; Magnetic properties; Transition metal compounds

Indexed keywords

CRYSTAL STRUCTURE; HIGH TEMPERATURE APPLICATIONS; SYNTHESIS (CHEMICAL);

EXCHANGE COUPLING CONSTANTS;

TRANSITION METAL COMPOUNDS;

METAL;

ACCURACY; ARTICLE; CALCULATION; COMPLEX FORMATION; CRYSTAL STRUCTURE; DENSITY; HIGH TEMPERATURE PROCEDURES; MAGNETISM; PHASE TRANSITION; SOLID STATE; STRUCTURE ANALYSIS; TEMPERATURE SENSITIVITY; THEORETICAL MODEL;

EID: 0344441390     PISSN: 00224596     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-4596(03)00238-X     Document Type: Article

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