Cation Dependence of the Electronic States in Molecular Triangular Lattice System \beta^{\prime}-X[Pd(dmit)
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概要
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The electronic structure of an isostructural series of molecular conductors, \beta^{\prime}-X[Pd(dmit)<inf>2</inf>]<inf>2</inf>, is systematically studied by a first-principles method based on the density-functional theory. The calculated band structures are fitted to the tight-binding model based on Pd(dmit)<inf>2</inf>dimers on the triangular lattice. We find a systematic variation in the anisotropy of the transfer integrals along the three directions of the triangular lattice taking different values. The transfer integral along the face-to-face stacking direction of Pd(dmit)<inf>2</inf>dimers is always the largest. Around the quantum spin liquid, X=\text{EtMe_{3}Sb}, the other two transfer integrals become comparable. We also report sensible differences in the distribution of wavefunctions near the Fermi level between the two dmit ligands of the Pd(dmit)<inf>2</inf>molecule.
- 2013-03-15
著者
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Tsuchiizu Masahisa
Department Of Physics Nagoya University
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Kato Reizo
Riken
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Miyazaki Tsuyoshi
Computational Materials Science Center National Institute For Materials Science (nims)
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Tsumuraya Takao
RIKEN, Wako, Saitama 351-0198, Japan
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Miyazaki Tsuyoshi
Computational Materials Science Unit, National Institute for Materials Science, Tsukuba, Ibaraki 305-0047, Japan
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Seo Hitoshi
RIKEN, Wako, Saitama 351-0198, Japan
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