Covalency Effects in KMnF_3

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概要

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• The covalency parameters between manganese 3d orbitals and the neigh-boring fluorine 2s, 2p orbitals in KMnF_3 are calculated by means of the molecular orbital method. Particular attention is paid to the interrelation of the MO method with several other methods. The calculated values of the fractions of unpaired spins in a fluorine ion are f_3=0.0043 and f_σ-f_x= 0.0057. The cubic field splitting 10 Dq of manganese 3d orbitals is evaluated at 3240cm^<-1>. The quantitative agreement with experiments is unsatisfactory. It is emphasized that taking account of the Coulomb correlation effect is important to improve the theory.

• 社団法人日本物理学会の論文
• 1966-05-05

著者

• Gondaira Kenichiro

  Department Of Engineering Physics The University Of Electro-communications

• Gondaira Kenichiro

  Department Of Physics Tokyo Institute Of Technology

• Gondaira K.

  Department of Physics, Tokyo Institute of Technology

関連論文

• A Note on the Theory of Superexchange Interaction
• Theory of the Fe (II)⇆Fe (III) Transitions Induced by Cooperative Molecular Distortions in Molecular Crystals of Iron Compounds.II.Effects of the Variation of the Electron Number in a Molecule
• Covalency Effects in KMnF_3

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