| 多相ZrO2几何结构及电子结构第一性原理研究 |
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| 引用本文： | 汪广进,黄菲,龚春丽,刘海,程凡,文胜,郑根稳,潘牧. 多相ZrO2几何结构及电子结构第一性原理研究[J]. 材料导报, 2015, 29(12): 145-148. DOI: 10.11896/j.issn.1005-023X.2015.12.031 |
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| 作者姓名： | 汪广进 黄菲 龚春丽 刘海 程凡 文胜 郑根稳 潘牧 |
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| 作者单位： | 1. 湖北工程学院化学与材料科学学院，孝感 432000; 武汉理工大学材料复合新技术国家重点实验室，湖北燃料电池重点实验室，武汉 430070;2. 华中农业大学食品科学技术学院,武汉,430070;3. 湖北工程学院化学与材料科学学院,孝感,432000;4. 武汉理工大学材料复合新技术国家重点实验室，湖北燃料电池重点实验室，武汉 430070 |
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| 基金项目： | 国家基础研究计划发展(973)重大项目，国家自然科学基金，教育部博士基金 |
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| 摘 要： | 采用基于第一性原理的密度泛函理论投影缀加平面波，使用广义梯度近似处理交换关联势能，深入研究了弛豫多相 ZrO2几何结构特征及电子结构。研究发现，单斜、四方和立方 ZrO2能带间隙分别约为3.47 eV、3.96 eV 和3.36 eV。近费米能级态密度分析结果表明，多相 ZrO2的基本性质均由 O 2p 态电子和 Zr 4d 态电子决定。
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| 关 键 词： | ZrO2 几何结构 电子结构 第一性原理 |
A First-principle Study of Geometrical and Electronic Structures of Multiphase ZrO2 |
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| WANG Guangjin,HUANG Fei,GONG Chunli,LIU Hai,CHENG Fan,WEN Sheng,ZHENG Genwen and PAN Mu. A First-principle Study of Geometrical and Electronic Structures of Multiphase ZrO2[J]. Materials Review, 2015, 29(12): 145-148. DOI: 10.11896/j.issn.1005-023X.2015.12.031 |
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| Authors: | WANG Guangjin HUANG Fei GONG Chunli LIU Hai CHENG Fan WEN Sheng ZHENG Genwen PAN Mu |
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| Affiliation: | College of Chemistry and Materials Science, Hubei Engineering University, Xiaogan 432000;State Key Laboratoryof Advanced Technology for Materials Synthesis and Processing, Hubei Provincial Key Laboratory of Fuel Cell,Wuhan University of Technology, Wuhan 430070,Department of Food Science and Technology, Huazhong Agricultural University, Wuhan 430070,College of Chemistry and Materials Science, Hubei Engineering University, Xiaogan 432000,College of Chemistry and Materials Science, Hubei Engineering University, Xiaogan 432000,College of Chemistry and Materials Science, Hubei Engineering University, Xiaogan 432000,College of Chemistry and Materials Science, Hubei Engineering University, Xiaogan 432000,College of Chemistry and Materials Science, Hubei Engineering University, Xiaogan 432000 and State Key Laboratoryof Advanced Technology for Materials Synthesis and Processing, Hubei Provincial Key Laboratory of Fuel Cell,Wuhan University of Technology, Wuhan 430070 |
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| Abstract: | The calculation was carried out using the projector augmented wave method within the density functional theory. The general gradient approximation was used to treat the exchange and correlation potential. The geometrical and electronic structures of the relaxed multiphase ZrO2 were investigated. The results showed that the band gap of monoclinic, tetragonal and cubic ZrO2 were 3.47 eV, 3.96 eV and 3.36 eV. The analysis of state of densities near Fermi level showed that the basic properties of multiphase ZrO2 were determined by O 2p and Zr 4d electron. |
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| Keywords: | ZrO2 geometrical structure electronic structure first-principle |
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