Electronic Structure and Bonding in Crystalline Y10[SiO4]6N2 |
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| Authors: | Wai-Yim Ching Yong-Nian Xu Lizhi Ouyang |
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| Affiliation: | Department of Physics, University of Missouri–Kansas City, Kansas City, Missouri 64110 |
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| Abstract: | The electronic structure and bonding of the complex ceramic crystal Y10[SiO4]6N2 is studied by a first-principles method. It is shown that this crystal is an insulator with a direct band gap of 1.3 eV. It has some unique properties related to the one-dimensional chain structure in the c -direction and the planar N-Y bonding in the x - y plane. |
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| Keywords: | crystals/crystallization insulators/insulation apatite |
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