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.
Received: 03 November 2008
Revised: 21 December 2008
Accepted manuscript online:
(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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