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	First-principles calculations of the As-Ga electronic structures
	Zhang, Z. P. ; Wu, C. X. ; Shen, Y. W. ; Huang, M. C. ; Wu CX(吴晨旭)
	1998-12-15
关键词	ARSENIC-ANTISITE DEFECT EL2 DEFECT IDENTIFICATION METASTABILITY SYMMETRY
英文摘要	The changes in the GaAs electronic structure due to the arsenic-antisite defect have been calculated by using LDF-LMTO-ASA method to a D-2d-symmetry-supercell (Ga15As17O square(32)), which contains 15 gallium atoms, 17 arsenic atoms and 32 empty spheres. The results show that the central As-Ga atom is antibonding with its nearest neighbor arsenic atoms and therefore induces gap states in GaAs. The gap states are composed of A(1)-like state and T-2-like state. The bonding properties of gap states have been analyzed in detail by using density of states (DOS) and combined coefficients of wavefunctions. Our results of E-A1 = E-v + 0.70 eV and E-T2 = E-A1 + 1.07 eV are in good agreement with experiments as well as previous calculation results obtained by other self-consistent methods.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/68802]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	Zhang, Z. P.,Wu, C. X.,Shen, Y. W.,et al. First-principles calculations of the As-Ga electronic structures[J],1998.
APA	Zhang, Z. P.,Wu, C. X.,Shen, Y. W.,Huang, M. C.,&吴晨旭.(1998).First-principles calculations of the As-Ga electronic structures..
MLA	Zhang, Z. P.,et al."First-principles calculations of the As-Ga electronic structures".(1998).

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