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Evaluation of point-core approximation effect on the positron energy levels in diamond structure solids
Zhang, Jie1; Fan, Shaojuan2; Liu, Jiandang3; Liu, Changle1; Ye, Bangjiao3; Gao, Xiang1,3; Yao, Damao1,3
2018
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
Volume141Issue:Pages:75-81
AbstractPositron 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.
SubtypeArticle
KeywordPoint-core Approximation Positron-related Parameters Norm-conserving Pseudopotential
WOS HeadingsScience & Technology ; Technology
DOI10.1016/j.commatsci.2017.09.017
WOS KeywordGENERALIZED GRADIENT APPROXIMATION ; ELEMENTAL SEMICONDUCTORS ; MOMENTUM DISTRIBUTIONS ; HYDROSTATIC-PRESSURE ; ELASTIC-MODULI ; WORK FUNCTION ; BAND-GAPS ; ELECTRON ; DENSITY ; ANNIHILATION
Indexed BySCI
Language英语
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000414085600009
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Document Type期刊论文
Identifierhttp://ir.hfcas.ac.cn:8080/handle/334002/33835
Collection中科院等离子体物理研究所
Affiliation1.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
Recommended Citation
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.
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