A direct first principles study on the structure and electronic properties of BexZn1-xO

	A direct first principles study on the structure and electronic properties of BexZn1-xO
其他题名	论文其他题名
	Fan X. F.; Zhu Z.; Ong Y. S.; Lu Y. M.; Shen Z. X.; Kuo J. L.
	2007
发表期刊	Applied Physics Letters
ISSN	0003-6951
卷号	91 期号:12
摘要	We present a systematic study on the structural and electronic properties of all alloy configurations of BexZn1-xO in a unit cell with 16 cations using density functional theory (DFT) methods. The 2(16) complexity is reduced by considering the symmetry of the parent structures. The experimental structures and electronic properties of the bulk material are reasonably reproduced by the DFT methods. The lattice constants of the alloy are found to follow Vegard's law [Z. Phys. 5, 17 (1921)] and are comparable with the experimental values. Examining the formation enthalpy of all alloy configurations suggests the possible existence of three metastable order states. The calculated band gap of the BexZn1-xO is also compared with the experimental measurements and the authors found that some alloy configurations with the same concentration can have band gaps differed by similar to 1.5 eV. (c) 2007 American Institute of Physics.
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/181722/26540
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.,Zhu Z.,Ong Y. S.,et al. A direct first principles study on the structure and electronic properties of BexZn1-xO[J]. Applied Physics Letters,2007,91(12).
APA	Fan X. F.,Zhu Z.,Ong Y. S.,Lu Y. M.,Shen Z. X.,&Kuo J. L..(2007).A direct first principles study on the structure and electronic properties of BexZn1-xO.Applied Physics Letters,91(12).
MLA	Fan X. F.,et al."A direct first principles study on the structure and electronic properties of BexZn1-xO".Applied Physics Letters 91.12(2007).

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