| Ca3Co4O9及其掺Zn体系的电子结构 |
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| 引用本文： | 陈袁魁,陈川,张志伟,朱教群.Ca3Co4O9及其掺Zn体系的电子结构[J].稀有金属快报,2008,27(12):11-14. |
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| 作者姓名： | 陈袁魁 陈川 张志伟 朱教群 |
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| 作者单位： | 武汉理工大学,硅酸盐材料工程教育部重点实验室,湖北,武汉,430070 |
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| 摘 要： | 用离散变分密度泛函方法（DFT—DVM）计算了Ca3Co4O9及其掺Zn体系的电子态密度，讨论了电子结构、化学键等与热电性能之间的关系。研究结果显示，价带和导带主要由Co3d，Zn3d和O2p原子轨道贡献，价带和导带之间的能隙宽度表现出半导体电子结构特征。掺Zn体系的能隙比不掺Zn的窄，掺Zn体系的共价键和离子键都比不掺Zn的弱。
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| 关 键 词： | CA3CO4O9 量子化学 化学键 电子结构 热电性能 |
Electric Structure Calculation of Ca_3Co_4O_9 and Zn-doped Ones |
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| Chen Yuankui,Chen Chuan,Zhang Zhiwei,Zhu Jiaoqun.Electric Structure Calculation of Ca_3Co_4O_9 and Zn-doped Ones[J].Rare Metals Letters,2008,27(12):11-14. |
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| Authors: | Chen Yuankui Chen Chuan Zhang Zhiwei Zhu Jiaoqun |
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| Affiliation: | Chen Yuankui,Chen Chuan,Zhang Zhiwei,Zhu Jiaoqun(Key Laboratory for Silicate Materials Science , Engineering of Ministry of Education,Wuhan University of Technology,Wuhan 430070,China) |
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| Abstract: | The density of states(DOS) of Ca3Co4O9 and Zn-doped ones are calculated by using density functional and discrete variation method(DFT-DVM) . The relation between electronic structure,chemical bond and thermoelectric property is discussed. The research indicates that the highest valence band(HVB) and the lowest conduction band(LCB) are mainly contributed from Co3d,Zn3d and O2p atomic orbits. The property of semiconductor is shown from the gap between HVB and LCB. The gap of Zn-doped ones is less than that of... |
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| Keywords: | Ca3Co4O9 |
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