Modified Tight-Binding Equations for Wave Functions of Semi-Infinite Crystals and Interfaces Научная публикация
Журнал |
Physical Review B: Condensed Matter (1978-1997)
ISSN: 0163-1829 |
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Вых. Данные | Год: 1995, Том: 52, Номер: 19, Страницы: 14198-14205 Страниц : 8 DOI: 10.1103/PhysRevB.52.14198 | ||
Ключевые слова | ELECTRONIC-STRUCTURE CALCULATIONS; GREEN-FUNCTION; ELEMENTAL METALS; SURFACES; ALLOYS | ||
Авторы |
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Организации |
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Информация о финансировании (2)
1 | National Natural Science Foundation of China | 94-9.1-114 |
2 | Российский фонд фундаментальных исследований | 93-03-4761 |
Реферат:
An infinite set of equations for wave functions of semi-infinite crystals or interfaces in the tight-binding approximation is transformed into a finite one for coefficients of basis functions in the disturbed region and coefficients of the Bloch waves. The solutions of this set of equations permit us to construct the wave function of the whole system. The expressions for the local density of states, transmission, and reflection coefficients on the interface are obtained. As a model example the wave functions, the local densities of states, the transmission and reflection coefficients for the Pt(111) surface, treated as an interface between the crystal and empty space, are calculated for the center of the surface Brillouin zone in the linear-muffin-tin-orbital–tight-binding approximation.
Библиографическая ссылка:
Tapilin V.M.
Modified Tight-Binding Equations for Wave Functions of Semi-Infinite Crystals and Interfaces
Physical Review B: Condensed Matter (1978-1997). 1995. V.52. N19. P.14198-14205. DOI: 10.1103/PhysRevB.52.14198 WOS Scopus РИНЦ
Modified Tight-Binding Equations for Wave Functions of Semi-Infinite Crystals and Interfaces
Physical Review B: Condensed Matter (1978-1997). 1995. V.52. N19. P.14198-14205. DOI: 10.1103/PhysRevB.52.14198 WOS Scopus РИНЦ
Даты:
Опубликована в печати: | 15 нояб. 1995 г. |
Опубликована online: | 15 нояб. 1995 г. |
Идентификаторы БД:
Web of science | WOS:A1995TG78000075 |
Scopus | 2-s2.0-0001455483 |
РИНЦ | 30800469 |
Chemical Abstracts | 1995:953338 |
Chemical Abstracts (print) | 124:15772 |
PMID (PubMed) | 9980642 |
OpenAlex | W1977871574 |