| 金属缺位非化学比材料Zr_3N_4的电子结构 |
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| 引用本文： | 庄杰耀,黄美纯.金属缺位非化学比材料Zr_3N_4的电子结构[J].厦门大学学报(自然科学版),1988(5). |
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| 作者姓名： | 庄杰耀 黄美纯 |
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| 作者单位： | 厦门大学物理学系
(庄杰耀)，厦门大学物理学系(黄美纯) |
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| 摘 要： | 具有有序金属缺位的Zr_3N_4的电子?构?用局域密度泛函(LDF)全电子LMTO方法进行了计算,结果表明,同理想化学比的ZrN相比,Zr_3N_4的?带不出现p-d带隙,同时由于N 2P和Zr 4d之间的耦合,在p-d带之间Fermi能附近出现特征的Zr缺位能?和小态密度峰,导致有序的Zr_3N_4并非理想的绝缘体。
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| 关 键 词： | 电子结构 金属缺位 Zr_3N_4材料 |
Electronic Structure of Substoichiometric with Zr_3N_4 Metal-Vacancies |
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| Zhuang Jicyao Huang Meichun.Electronic Structure of Substoichiometric with Zr_3N_4 Metal-Vacancies[J].Journal of Xiamen University(Natural Science),1988(5). |
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| Authors: | Zhuang Jicyao Huang Meichun |
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| Institution: | Dept. of Phys. |
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| Abstract: | Electronic structure of Zr3N4 with ordered Zr-vacancy has been calculated by LDF-LMTO method. The results show that the primary difference of band structure of Zr3N4 as compared with its stoichiometric ZrN is that a characteristic Zr-vacancy band and a little DOS peak near Ep appear in a range of energy between p and d-bands, instead of leading to a band-gap. Therefore, the ordered Zr3N4 is not an ideal insulator. |
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| Keywords: | Electronic structure Metal-vacancy Zr_3N_4 material |
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