Electronic States of Single-Component Molecular Conductors [M(tmdt)
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概要
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The electronic states of isostructural single-component molecular conductors [M(tmdt)<inf>2</inf>] (M = Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model common for the three materials. The tight-binding parameters are estimated from results of first-principles band calculations, leading to a systematic view of their electronic structures. We find that the interplay between a p\pi-type orbital (L) on each of the two ligands and a pd\sigma-type orbital (M\sigma) centered on the metal site plays a crucial role: their energy difference controls the electronic states near the Fermi energy. For the magnetic materials (M = Au and Cu), we take into account Coulomb interactions on different orbitals, i.e., we consider the multiorbital Hubbard model. Its ground-state properties are calculated within mean-field approximation where various types of magnetic structures with different orbital natures are found. An explanation for the experimental results in [Cu(tmdt)<inf>2</inf>] is provided: The quasi-degeneracy of the two types of orbitals leads to a dual state where localized M\sigma spins appear, and L sites show a nonmagnetic state owing to dimerization. On the other hand, [Au(tmdt)<inf>2</inf>] locates in the subtle region in terms of the degree of orbital mixing. We propose possible scenarios for its puzzling antiferromagnetic phase transition, involving the M\sigma orbital in contrast to previous discussions mostly concentrating on the L sector.
- 2013-05-15
著者
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Seo Hitoshi
Condensed Matter Theory Laboratory, RIKEN, Wako, Saitama 351-0198, Japan
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Ishibashi Shoji
Nanosystem Research Institute (NRI) ``RICS'', AIST, Tsukuba, Ibaraki 305-8568, Japan
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Ishibashi Shoji
Nanosystem Research Institute (NRI) "RICS", AIST, Tsukuba, Ibaraki 305-8568, Japan
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Terakura Kiyoyuki
Nanosystem Research Institute (NRI) "RICS", National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
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Fukuyama Hidetoshi
Department of Applied Physics and Research Institute for Science and Technology, Tokyo University of Science, Shinjuku, Tokyo 162-8601, Japan
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Terakura Kiyoyuki
Nanosystem Research Institute (NRI) ``RICS'', AIST, Tsukuba, Ibaraki 305-8568, Japan
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Otsuka Yuichi
Advanced Institute for Computational Science, RIKEN, Kobe 650-0047, Japan
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