Self-Consistent Calculation of the Band Structure of C<SUB>8</SUB>K Including the Charge Transfer Effect

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  • Self-Consistent calculation of the Band Structure of C8K Including the Charge Transfer Effect
  • Self Consistent calculation of the Band

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Abstract

The method of the band structure calculation for layer-type materials is presented with use of atomic pseudopotentials and the Madelung-type potential due to the charge transfer. A simple physical model is proposed in order to estimate the amount of charge transfer, which has been a matter of controversy in graphite intercalation compounds. The band structure of C8K is calculated self-consistently by the present method and the amount of the charge transfer is determined non-empirically to be 0.6. The obtained band structure is almost the same as that calculated by the tight binding method.

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