Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods II: Cluster models of Jahn-Teller distorted K2CuF4 solid

Polyhedron

Volumn 28, Issue 9-10, 2009, Pages 1972-1976

  Onishi, Taku ^a   Yamaguchi, Kizashi ^b  

^a MIE UNIVERSITY   (Japan)

^b OSAKA UNIVERSITY   (Japan)

Author keywords

Cooperative Jahn Teller effect; Effective exchange integral; Hybrid DFT; K2CuF4; Q2 mode

Indexed keywords

COPPER COMPOUNDS; DEGREES OF FREEDOM (MECHANICS); JAHN-TELLER EFFECT; PEROVSKITE; POSITIVE IONS; POTASSIUM COMPOUNDS; POTENTIAL ENERGY;

BROKEN SYMMETRY; CLUSTERS MODEL; COOPERATIVE JAHN-TELLER EFFECT; EFFECTIVE EXCHANGE INTEGRALS; HYBRID DFT; JAHN-TELLER; PEROVSKITE TYPE; Q2 MODE; SYMMETRY METHOD; THEORETICAL CALCULATIONS;

FLUORINE COMPOUNDS;

EID: 67349260708     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2008.11.037     Document Type: Article

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