Theoretical study of the antiferromagnetic model clusters for K2MX4 type solids

Onishi T; Soda T; Kitagawa Y; Takano Y; Yamaki D; Takamizawa S; Yoshioka Y; Yamaguchi K

Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.343, 451-456, 2000

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Theoretical study of the antiferromagnetic model clusters for K2MX4 type solids

Onishi T, Soda T, Kitagawa Y, Takano Y, Yamaki D, Takamizawa S, Yoshioka Y, Yamaguchi K

Magnetic properties for the K2MX4 type solids (M=Cu2+, Ni2+ X=F-, O2-, Cl-) were investigated by the ab initio calculations using UHF and the hybrid Density Functional methods (B2VWN, S2VWN and UB3LYP). It was found that these type solids had the antiferromagnetic interactions.

Keywords:the K(2)MX(4)type solids;effective exchange integrals (J(ab)) antiferromagnetic;Density Functional methods