First-Principles Theoretical Study of Metallic States of DCNQI-(Cu,Ag) Systems: Simplicity and Variety in Complex Systems

Tsuyoshi Miyazaki; Kiyoyuki Terakura; Yoshitada Morikawa; Takahiro Yamasaki

doi:10.1103/PhysRevLett.74.5104

First-Principles Theoretical Study of Metallic States of DCNQI-(Cu,Ag) Systems: Simplicity and Variety in Complex Systems

Tsuyoshi Miyazaki, Kiyoyuki Terakura, Yoshitada Morikawa, and Takahiro Yamasaki

Phys. Rev. Lett. 74, 5104 – Published 19 June 1995

Abstract

The electronic structures for the metallic states of the organic solids ( $R_{1}$ , $R_{2} - DCNQI)_{2} M$ with $M = Cu$ and Ag are studied in the local density functional theory with the plane-wave pseudopotential method. The calculations account well for the variation in the electronic properties for different choices for $M$ , $R_{1}$ , and $R_{2}$ , and the essential features of the observed Fermi surfaces of $(D M e - D C N Q I)_{2} Cu$ with $R_{1} {= R}_{2} = {CH}_{3}$ are well reproduced. Analyses of the electronic specific heat and the magnetic susceptibility suggest that the electron correlation and the electron-phonon interaction may be of moderate strength.

Received 8 December 1994

DOI:https://doi.org/10.1103/PhysRevLett.74.5104

Authors & Affiliations

Tsuyoshi Miyazaki^1,2, Kiyoyuki Terakura¹, Yoshitada Morikawa³, and Takahiro Yamasaki⁴

¹Joint Research Center for Atom Technology, Tsukuba, Ibaraki 305, Japan
²Institute for Solid State Physics, University of Tokyo, Roppongi, Minato-ku, Tokyo 106, Japan
³Division of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University, Kyoto 606-01, Japan
⁴Joint Research Center for Atom Technology, Angstrom Technology Partnership, 1-1-4 Higashi, Tsukuba, Ibaraki 305, Japan