Electronic and Optical Properties of Monoclinic and Rhombohedral Vanadium Sesquioxide |
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Authors: | LIU Guang-Hua DENG Xiao-Yan WANG Chun-Hai |
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Affiliation: | [1]Department of Physics, Tianjin Polytechnic University, Tianjin 300160, China [2]Graduate School, Tianjin Polytechnic University, Tianjin 300160, China [3]School of Physics, PekingUniversity, Beijing 100871, China |
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Abstract: | T The electronic and optical properties of monoclinic and rhombohedral V<,2>O<,3> are investigated in the framework of density functional theory(DFT)and GGA+U. It is found that, the metal-insulator transition(MIT)in V<,2>O<,3> is induced by the on-site correlation effect, accompanied with a distinct orbital occupation change. The MIT is independent of the structural transition. The theoretical energy gap 0.6 eV agrees with the experimental value of 0.664±0.05 eV very well.Subsequently, the optical properties are also investigated. Interestingly, the insulating V<,2>O<,3> shows minimal absorption in the infrared region, but the metallic V<,2>O<,3> becomes opaque in such region.Therefore, a threshold at about 1 eV interprets the experimental charge gap(Perucchi et al., 2009)theoretically. Such infrared thermochromism makes it a potential candidate for several optical applications. |
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Keywords: | metal-insulator transition optical property infrared thermochromism |
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