Electronic States of Fe in I-III-VI_2 Compounds

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概要

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• The electronic states of a tetrahedral cluster of a Fe ion and four S ions are calculated in order to obtain the electronic structure around a Fe ion in I-III-VI_2 compounds. The LCAO-MO scheme is used with account of configuration interactions (CI). The ground state is found to have ^6A_1 symmetry and two ^6T_2 states, to which allowed transitions are expected, are obtained in an energy region below the fundamental absorption edge, in agreement with experiments. It is remarked that the ground ^6A_1 state arises by no means from the pure atomic d^3 configuration: mixing of charge transferred configurations is quite large. The energies of quartet states (^4T_1, ^4T_2) are lower than those of the corresponding sextet states (^6T_1, ^6T_2) in harmony with the observed optical spectra. Account of CI is essential to the findings.

• 社団法人日本物理学会の論文
• 1975-09-15

著者

• SUZUKI Kazuhiro

  The University of Electro-Communications

• KAMBARA Takeshi

  The University of Electro-Communications

• GONDAIRA KenIchiro

  The University of Electro-Communications

• Gondaira Ken

  The University Of Electro-communications

関連論文

• Low Symmetry Crystal Field Splitting of ^4T_1 States of Co^ in CuGaS_2
• Electronic States of Fe in I-III-VI_2 Compounds
• Polarized Absorption Spectra of CuGaS_2:Co^

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