論文

査読有り
1998年12月

Theoretical study on electron correlation of 1-D (DCNQI)(2)M (M = Li, Ag) salts

CHEMICAL PHYSICS LETTERS
  • Y Imamura
  • ,
  • S Ten-no
  • ,
  • K Yonemitsu
  • ,
  • Y Tanimura

298
1-3
開始ページ
15
終了ページ
20
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1016/S0009-2614(98)01212-3
出版者・発行元
ELSEVIER SCIENCE BV

We study electronic states of the (DCNQI)(2)M (M = Li and Ag) salts based on the full configuration interaction (FCI) method using effective Hamiltonians derived from ab initio molecular orbital theory. FCI results of the DCNQI tetramer and octamer models indicate that the ground state has antiferromagnetic and charge ordering correlations. It corresponds to the 2k(F) spin density wave and 4k(F) charge density wave states (SDW and CDW, respectively). In the octamer model, it is also found that some low-lying excited states have similar spin-flipped CDW correlations and the antiferromagnetic correlation is weakened. (C) 1998 Elsevier Science B.V. All rights reserved.

リンク情報
DOI
https://doi.org/10.1016/S0009-2614(98)01212-3
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000077607700003&DestApp=WOS_CPL
ID情報
  • DOI : 10.1016/S0009-2614(98)01212-3
  • ISSN : 0009-2614
  • Web of Science ID : WOS:000077607700003

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