Periodic approach to the electronic structure and magnetic coupling in KCuF3, K2CuF4, and Sr2CuO 2Cl2 low-dimensional magnetic systems

International Journal of Quantum Chemistry

Volumn 99, Issue 5 SPEC. ISS., 2004, Pages 805-823

  Moreira, Ibério De Pinho Ribeiro ^a,c   Dovesi, Roberto ^a,b  

^a UNIVERSITY OF TURIN   (Italy)

^b INFM   (Italy)

^c UNIVERSITY OF BARCELONA   (Spain)

Author keywords

B3LYP; Copper compounds; Density functional; Low dimensional magnetic systems; Periodic LCAO approach

Indexed keywords

APPROXIMATION THEORY; CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; HAMILTONIANS; MAGNETIC PROPERTIES; OPTIMIZATION; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SUPERCONDUCTING MATERIALS; SUPERCONDUCTIVITY;

B3LYP; DENSITY FUNCTIONAL; LOW-DIEMNSIONAL MAGNETIC SYSTEMS; PERIODIC LACO APPROACH;

COPPER COMPOUNDS;

EID: 4544291645     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10862     Document Type: Conference Paper

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