Strong Electron Correlation in the High-Temperature Phase of (EDO-TTF)2PF6 as a Quasi-One-Dimensional Molecular Conductor
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概要
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We focus on the electronic property of the high-temperature phase of (EDO-TTF)2PF6. Applying a cluster-based density-functional theory (DFT) calculation augmented by a self-consistent environment, we recognize a strong electron–electron repulsion in a dimer-Mott-type ground state. On the basis of this ground state, we obtain an absorption spectrum that takes a form of a single peak in the mid-infrared (mid-IR) region. We next analyze a Hubbard model with alternate transfers, of which the values are determined by the DFT calculations. The obtained absorption peak energy is comparable to the mid-IR peak energy observed in the experiment. Finally, we also investigate other one-dimensional conductors, (TMTSF)2PF6 and (TMTTF)2PF6, which are known as correlated metals, and conclude that (EDO-TTF)2PF6 also falls in this category, in spite of its unique (0110)-type charge ordering observed in the low-temperature phase.
- 2010-10-15
著者
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IWANO Kaoru
Institute for Molecular Science
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Shimoi Yukihiro
Nanosystem Research Institute (nri) National Institute Of Advanced Industrial Science And Technology (aist)
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Shimoi Yukihiro
Nanosystem Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568, Japan
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