中国物理B ›› 2009, Vol. 18 ›› Issue (7): 2992-2997.doi: 10.1088/1674-1056/18/7/062

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First-principles study of structrural and corrected band properties of wurtzite Zn1-xCdxO and Zn1-xMgxO systems

王志军1, 李守春2, 王连元2, 刘震2   

  1. (1)National Laboratory of Superhard Materials, Jilin University, Changchun 130012, China;Physics Department, Jilin University, Changchun 130061, China;Department of Materials Science and Engineering, Kyoto University, Kyoto, 606-8501, Japan; (2)Physics Department, Jilin University, Changchun 130061, China
  • 收稿日期:2008-11-03 修回日期:2008-12-21 出版日期:2009-07-20 发布日期:2009-07-20
  • 基金资助:
    Project supported by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China, the Grant-in-Aid for Scientific Research on Priority Areas of Nano Materials Science for Atomic Scale Modification (No 474) from Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan, and the Science and Technology Development Program of Jilin Province, China (Grant No 20040564).

First-principles study of structrural and corrected band properties of wurtzite Zn1-xCdxO and Zn1-xMgxO systems

Wang Zhi-Jun(王志军)a)b)c)†, Li Shou-Chun(李守春)b), Wang Lian-Yuan(王连元)b), and Liu Zhen(刘震)b)   

  1. a National Laboratory of Superhard Materials, Jilin University, Changchun 130012, China; b Physics Department, Jilin University, Changchun 130061, China; c Department of Materials Science and Engineering, Kyoto University, Kyoto, 606-8501, Japan
  • Received:2008-11-03 Revised:2008-12-21 Online:2009-07-20 Published:2009-07-20
  • Supported by:
    Project supported by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China, the Grant-in-Aid for Scientific Research on Priority Areas of Nano Materials Science for Atomic Scale Modification (No 474) from Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan, and the Science and Technology Development Program of Jilin Province, China (Grant No 20040564).

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摘要： A first-principles method based on density functional theory (DFT), a generalized gradient approximation (GGA), and a projector-augmented wave (PAW) are used to study the structual and band properties of wurtzite Zn1-xCdxO and Zn1-xMgxO (0\leqq x\leqq 1) ternary alloys. By taking into account all of the possible structures, the band gaps of Zn1-xCdxO and Zn1-xMgxO alloys are corrected and compared with experimental data.

Abstract: A first-principles method based on density functional theory (DFT), a generalized gradient approximation (GGA), and a projector-augmented wave (PAW) are used to study the structual and band properties of wurtzite Zn1-xCdxO and Zn1-xMgxO ($0\leqq x\leqq 1$) ternary alloys. By taking into account all of the possible structures, the band gaps of Zn1-xCdxO and Zn1-xMgxO alloys are corrected and compared with experimental data.

Key words: Zn1-xCdxO and Zn1 - xMgxO, first-principles, corrected band structure

中图分类号:  (Inorganic compounds)

  • 61.66.Fn
71.20.Nr (Semiconductor compounds) 71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)