Takao Tsumuraya, Hitoshi Seo, Masahisa Tsuchiizu, Reizo Kato, Tsuyoshi Miyazaki
Electronic structure of an isostructural series of molecular conductors, {\beta}'-X[Pd(dmit)_2]_2 is systematically studied by first-principles method based on the density-functional theory. The calculated band structures are fitted to the tight-binding model based on Pd(dmit)_2 dimers on the triangular lattice. We find 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)_2 dimer is always the largest. Around the quantum spin liquid, X = EtMe_3Sb, 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)_2 molecule.
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http://arxiv.org/abs/1302.0477
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