Structural Transition of Li2RuO3 Induced by Molecular-Orbit Formation
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概要
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A pseudo honeycomb system Li2RuO3 exhibits a second-order-like transition at temperature $T=T_{\text{c}}\sim 540$ K to a low-$T$ nonmagnetic phase with a significant lattice distortion forming Ru–Ru pairs. For this system, we have calculated the band structure, using the generalized gradient approximation (GGA) in both the high- and low-$T$ phases, and found that the results of the calculation can naturally explain the insulating behavior observed in the low-$T$ phase. The detailed characters of the Ru 4d t2g bands obtained by the tight-binding fit to the calculated dispersion curves show clear evidence that the structural transition is driven by the formation of the Ru–Ru molecular orbit, as proposed in our previous experimental studies.
- 2009-09-15
著者
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Ono Yoshiaki
Department Of Geriatric Dentistry Osaka Dental University
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Yamakawa Youichi
Department Of Physics Niigata University
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Sato Masatoshi
Department Of Agro-environmental Science Obihiro University Of Agriculture And Veterinary Medicine
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Miura Yoko
Department Of Infection Control And Prevention Aichi Medical University Graduate School Of Medicine
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Miura Yoko
Department of Physics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8602
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Habaguchi Tatsuro
Department of Physics, Niigata University, Ikarashi, Nishi-ku, Niigata 950-2181
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