Modified Tight-Binding Equations for Electron Wave Functions in Crystals with Point Defects Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 1996, Volume: 37, Number: 6, Pages: 839-846 Pages count : 8 DOI: 10.1007/BF02439065 | ||
Tags | EMBEDDED-CLUSTER; SURFACES; DENSITY; STATES; ALLOYS; FILM | ||
Authors |
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Affiliations |
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Funding (2)
1 | Russian Foundation for Basic Research | 96-03-33695 |
2 | The Ministry of Education and Science of the Russian Federation | 95-0-9.1-130 |
Abstract:
A system of tight-binding equations for the electron wave function in infinite, semi-infinite, or interface crystals with point defects is transformed to a finite system for the coefficients of specially constructed converging and diverging waves. The solution of this finite system allows the construction of the electron wave function over all space. This makes it possible to calculate the electronic structure of a defect and its “images” in the various experimental methods used for studying defects in the bulk, on the surface, and at the interface of crystals, without conventional structural simplifications. The proposed method is applied to the calculation of point defects in a two-dimensional square lattice.
Cite:
Tapilin V.M.
Modified Tight-Binding Equations for Electron Wave Functions in Crystals with Point Defects
Journal of Structural Chemistry. 1996. V.37. N6. P.839-846. DOI: 10.1007/BF02439065 WOS Scopus РИНЦ
Modified Tight-Binding Equations for Electron Wave Functions in Crystals with Point Defects
Journal of Structural Chemistry. 1996. V.37. N6. P.839-846. DOI: 10.1007/BF02439065 WOS Scopus РИНЦ
Original:
Тапилин В.М.
Модифицированные уравнения сильной связи для волновых функций электронов в кристаллах с точечными дефектами
Журнал структурной химии. 1996. Т.37. №6. С.985-993. РИНЦ
Модифицированные уравнения сильной связи для волновых функций электронов в кристаллах с точечными дефектами
Журнал структурной химии. 1996. Т.37. №6. С.985-993. РИНЦ
Dates:
Submitted: | May 23, 1996 |
Published print: | Nov 1, 1996 |
Identifiers:
Web of science | WOS:A1996XN72900001 |
Scopus | 2-s2.0-29344458774 |
Elibrary | 13222201 |
OpenAlex | W1995654940 |
Citing:
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