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Chin. Phys. B, 2009, Vol. 18(7): 2992-2997    DOI: 10.1088/1674-1056/18/7/062
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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)
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
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.
Keywords:  Zn1-xCdxO and Zn1 - xMgxO      first-principles      corrected band structure  
Received:  03 November 2008      Revised:  21 December 2008      Accepted manuscript online: 
PACS:  61.66.Fn (Inorganic compounds)  
  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)  
Fund: 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).

Cite this article: 

Wang Zhi-Jun(王志军), Li Shou-Chun(李守春), Wang Lian-Yuan(王连元), and Liu Zhen(刘震) First-principles study of structrural and corrected band properties of wurtzite Zn1-xCdxO and Zn1-xMgxO systems 2009 Chin. Phys. B 18 2992

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