A first-principle analysis on the phase stabilities, chemical bonds and band gaps of wurtzite structure A(x)Zn(1-x)O alloys (A = Ca, Cd, Mg)

	A first-principle analysis on the phase stabilities, chemical bonds and band gaps of wurtzite structure A(x)Zn(1-x)O alloys (A = Ca, Cd, Mg)
其他题名	论文其他题名
	Fan X. F.; Sun H. D.; Shen Z. X.; Kuo J. L.; Lu Y. M.
	2008
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	20 期号:23
摘要	The phase stabilities and structural and electronic properties of three zinc- based oxide alloy systems (Ca(x)Zn(1-x)O, Cd(x)Zn(1-x)O andMg(x)Zn(1-x)O) are studied by first- principle methods. We examine all alloy configurations in three 16- atom supercells ( 1 x 1 x 2 B1 phase structure, 2 x 2 x 1 and 2 x 1 x 2 B4 phase structures) and utilize symmetry of the bulk materials to reduce the amount of calculation. Taking into account the contribution of the alloy statistics, we have drawn the regions of phase stability for Ca(x)Zn(1-x)O ( 0.25 < x < 0.375), Mg(x)Zn(1-x)O ( 0.375 < x < 0.5) and Cd(x)Zn(1-x)O ( 0.75 < x < 0.875). We have also analyzed lattice constants ( a and c), structural parameter u and the bond lengths in the wurtzite phases. We found that the averaged lattice constants of Mg(x)Zn(1-x)O and Ca(x)Zn(1-x)O do not follow the Vegard rule and this is related to the degree of instability of the wurtzite MgO and CaO. Wurtzite CaO is not stable and turns into hexagonal CaO upon geometry optimization. The calculated band gaps are found to be consistent with the experimental values for alloys Cd(x)Zn(1-x)O and Mg(x)Zn(1-x)O. The bowing parameters for alloys Mg(x)Zn(1-x)O and Cd(x)Zn(1-x)O are estimated to be 0.87 and 1.30 eV, respectively.
收录类别	SCI ; EI
语种	英语
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/26403
专题	中科院长春光机所知识产出
推荐引用方式 GB/T 7714	Fan X. F.,Sun H. D.,Shen Z. X.,et al. A first-principle analysis on the phase stabilities, chemical bonds and band gaps of wurtzite structure A(x)Zn(1-x)O alloys (A = Ca, Cd, Mg)[J]. Journal of Physics-Condensed Matter,2008,20(23).
APA	Fan X. F.,Sun H. D.,Shen Z. X.,Kuo J. L.,&Lu Y. M..(2008).A first-principle analysis on the phase stabilities, chemical bonds and band gaps of wurtzite structure A(x)Zn(1-x)O alloys (A = Ca, Cd, Mg).Journal of Physics-Condensed Matter,20(23).
MLA	Fan X. F.,et al."A first-principle analysis on the phase stabilities, chemical bonds and band gaps of wurtzite structure A(x)Zn(1-x)O alloys (A = Ca, Cd, Mg)".Journal of Physics-Condensed Matter 20.23(2008).

条目包含的文件		下载所有文件
文件名称/大小	文献类型	版本类型	开放类型	使用许可
Fan-2008-A first-pri（626KB）			开放获取	--	浏览下载