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物理学报. 2009, 58(4): 2684-2691.
doi: 10.7498/aps.58.2684.
Al和N共掺p型Zn1-xMgxO电子结构的第一性原理计算
- 收稿日期: 2008-02-01
- 修回日期: 2008-09-16
- 刊出日期: 2009-02-05
English Abstract
First-principles calculation of p-Zn1-xMgxO electronic structure by doping with Al and N
- Received Date:
01 February 2008
- Accepted Date:
16 September 2008
- Published Online:
05 February 2009
Abstract: The first principles calculation of plane wave ultra-soft pseu-dopotential method based upon the denstiy functional theory and generalized gradient approximation have been adopted to investigate the energy band structure and electronic density of states and Mulilken charge population of Al and N codoped Zn1-xMgxO. The calculation indicates that the Al and N codoped Zn1-xMgxO has the trend of forming p-type Zn1-xMgxO.
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Keywords:
- density functional theory /
- Zn1-xMgxO /
- electronic structure /
- codoping
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