| 钒氮和钒铝共掺杂ZnO电子结构的第一性原理计算 |
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| 引用本文： | 张磊,袁斌,梁二军,贾瑜.钒氮和钒铝共掺杂ZnO电子结构的第一性原理计算[J].河南大学学报(自然科学版),2009,39(2). |
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| 作者姓名： | 张磊 袁斌 梁二军 贾瑜 |
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| 作者单位： | 1. 郑州大学,物理工程学院,教育部材料物理重点实验室,郑州,450052;河南宇宙人工晶状体研制有限公司,郑州,450052
2. 郑州大学,物理工程学院,教育部材料物理重点实验室,郑州,450052 |
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| 摘 要： | 采用基于密度泛函理论的超软赝势法(USPP)并选择GGA-PW91交换关联势对V掺杂、(VN)共掺杂和(VAl)共掺杂ZnO进行了几何结构优化及最稳定结构的电子结构和差分电子密度计算.V掺杂、(VN)共掺杂和(VAl)共掺杂不同程度地影响了ZnO晶格常数,V掺杂ZnO表现铁磁性,(VN)共掺杂对体系铁磁稳定性没有改善作用,而(VAl)共掺杂由于电子载流子在双交换机制中起到了媒介作用使基体的铁磁性更稳定.
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| 关 键 词： | 共掺杂 电子结构 差分电子密度 |
First-Principles Calculation on Electronic Structure and Electron Density Difference of ZnO Doped with V and Co-Doped with (VN) and (AlV) |
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| ZHANG Lei,YUAN Bin,LIANG Er-jun,JIA Yu.First-Principles Calculation on Electronic Structure and Electron Density Difference of ZnO Doped with V and Co-Doped with (VN) and (AlV)[J].Journal of Henan University(Natural Science),2009,39(2). |
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| Authors: | ZHANG Lei YUAN Bin LIANG Er-jun JIA Yu |
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| Institution: | 1. School of Physical Science & Engineering and Key Laboratory of Materials Physics of Ministry of Education of China;Zhengzhou University;Zhengzhou 450052;China;2. Henan University Intraocular Lens Research and Manufature Co.;Ltd;China |
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| Abstract: | The band structure,density of states and electron density difference of optimized ZnO supercells doped with V and codoped with (VN) and (VAl) have been investigated by using density functional theory based on ultrasoft pseudo-potential plane wave method with the exchange and correlation (XC) energy of the electrons described as generalized gradient approximation (GGA) of PW91. Compared with pure ZnO,the lattice constants of V,(VN) and (VAl) doped ZnO have changed depending on the nature of doping. V doped Z... |
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| Keywords: | ZnO DMS |
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