Evaluation of point-core approximation effect on the positron energy levels in diamond structure solids

doi:10.1016/j.commatsci.2017.09.017

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	Evaluation of point-core approximation effect on the positron energy levels in diamond structure solids
	Zhang, Jie 1; Fan, Shaojuan 2; Liu, Jiandang 3; Liu, Changle 1; Ye, Bangjiao 3; Gao, Xiang 1,3; Yao, Damao 1,3
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2018
卷号	141 期号:无页码:75-81
关键词	Point-core Approximation Positron-related Parameters Norm-conserving Pseudopotential
DOI	10.1016/j.commatsci.2017.09.017
文献子类	Article
英文摘要	Positron work function, positron affinity, positron energy band, deformation potential and some other important positron-related parameters are studied in the elemental semiconductors which have the diamond structure, using the first-principle norm-conserving pseudopotential method. While both the local density approximation (LDA) and the generalized gradient approximation (GGA) are employed in the positron structure theoretical research, to deal with the positron-electron exchange-correlation (EC) energy, only the GGA framework is adopted in electron total energy calculation. The nonlinear core correction is included in the positron-electron EC potential and the core electrons are considered within the frozen-core model. Point-core approximation is used to model the positron-ion interact potential. The calculation results agree well with the reference data. However, the positron band effective mass which has a dominate part of the total effective mass is systematic lower than the result which is obtained from other approaches. Because of the sensibility of the positron diffusion constant to the total effective mass, it is found that the point-core approximation could not provide an accurate forecast for the diffusion parameter. (C) 2017 Elsevier B.V. All rights reserved.
WOS关键词	GENERALIZED GRADIENT APPROXIMATION ; ELEMENTAL SEMICONDUCTORS ; MOMENTUM DISTRIBUTIONS ; HYDROSTATIC-PRESSURE ; ELASTIC-MODULI ; WORK FUNCTION ; BAND-GAPS ; ELECTRON ; DENSITY ; ANNIHILATION
WOS研究方向	Materials Science
语种	英语
WOS记录号	WOS:000414085600009
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/33835]
专题	合肥物质科学研究院_中科院等离子体物理研究所
作者单位	1.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Anhui, Peoples R China 2.Hefei Guoxuan High Technol Power Energy Ltd Co, Hefei 230011, Anhui, Peoples R China 3.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Jie,Fan, Shaojuan,Liu, Jiandang,et al. Evaluation of point-core approximation effect on the positron energy levels in diamond structure solids[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,141(无):75-81.
APA	Zhang, Jie.,Fan, Shaojuan.,Liu, Jiandang.,Liu, Changle.,Ye, Bangjiao.,...&Yao, Damao.(2018).Evaluation of point-core approximation effect on the positron energy levels in diamond structure solids.COMPUTATIONAL MATERIALS SCIENCE,141(无),75-81.
MLA	Zhang, Jie,et al."Evaluation of point-core approximation effect on the positron energy levels in diamond structure solids".COMPUTATIONAL MATERIALS SCIENCE 141.无(2018):75-81.