Self-Consistent Band Structures of First-Stage Alkali-Metal Graphite Intercalation Compounds

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概要

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• Mechanisms of charge transfer along c-axis in first stage alkali-metal graphite infer-calation compounds are studied by the self-consistent numerical-basis-set LCAOband-structure calculations within the local density functional scheme. Anaugmented LCAO basis set consisting of localized orbitals located at the interstitialsites between graphite layers in addition to the optimized atomic orbitals situated atthe atomic sites, successfully describes interlayer states of pristine graphite.Moreover, in the cases of C.K, C.Rb and C.Cs, it is found that both the .s'-statesoriginating from alkali-atoms and the interlayer states are located above the Fermilevel. However, Mulliken charge population analysis for C.Cs indicates that a smallamount of charge remains in 6v-orbital of C s due to the hybridization between the 6s-orbital and the occupied graphite bands.

• 社団法人日本物理学会の論文
• 1986-12-15

著者

• Saito Mineo

  Fundamental Research Laboratories Nec Corporation:also At Nec Scientific Information System (nsis) D

• Oshiyama Atsushi

  Fundamental Res. Nec Corp

• Oshiyama Atsushi

  Fundamental Research Laboratories Nec Corporation

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• Self-Consistent Band Structures of First-Stage Alkali-Metal Graphite Intercalation Compounds

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