MISC

1996年

First-principles theoretical study of metallic states of DCNQI-(Cu, Ag, Li) systems

Physical Review B - Condensed Matter and Materials Physics
  • Tsuyoshi Miyazaki
  • ,
  • Kiyoyuki Terakura

54
15
開始ページ
10452
終了ページ
10464
記述言語
英語
掲載種別
DOI
10.1103/PhysRevB.54.10452

The detailed electronic structures of several materials of organic solids, ((Formula presented),(Formula presented)-DCNQI(Formula presented)M, were studied with the first-principles method based on the local-density approximation supplemented by the generalized gradient approximation. The present calculations account well for the qualitative differences in the electronic properties produced by different metal cations (M=Li, Ag, and Cu). Unique aspects of the systems with (Formula presented)=(Formula presented)=I are also explained based on the present calculations. The very small hole Fermi surface observed by the de Haas-van Alphen measurement for (DMe-DCNQI(Formula presented)Cu was well reproduced by the calculation with the observed crystal structure. © 1996 The American Physical Society.

リンク情報
DOI
https://doi.org/10.1103/PhysRevB.54.10452

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