First-Principles Electronic-Structure Study for Organic Ferroelectric Tetrathiafulvalene–$ p$-Bromanil
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概要
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The electronic structure of organic ferroelectric tetrathiafulvalene–$ p$-bromanil (TTF–BA) have been studied by first-principles calculations. It has been found that two antiferromagnetic ordered states, which are assumed to approximate a spin-singlet state, are more stable than the non-magnetic state. Estimated spontaneous polarization values are close to the experimental one. The electronic structure and the evolution of spontaneous polarization are compared with those for nonmagnetic tetrathiafulvalene–$ p$-chloranil (TTF–CA). The relationship among magnetism, orbital hybridization and emergence of spontaneous polarization has been discussed.
- 2010-04-15
著者
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Ishibashi Shoji
Research Institute For Computational Sciences (rics) National Institute Of Advanced Industrial Scien
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Terakura Kiyoyuki
Research Center For Integrated Science (rcis) Japan Advanced Institute Of Science And Technology (ja
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Ishibashi Shoji
Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
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Horiuchi Sachio
Photonics Research Institute (PRI), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba, Ibaraki 305-8562, Japan
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Terakura Kiyoyuki
Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
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