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Автор E G Maksimov
Автор I I Maxin
Автор S Yu Savrasov
Автор Yu A Uspenski
Дата выпуска 1989-04-10
dc.description The authors analyse the self-energy operator of the Dyson equation in solids in comparison with the Kohn-Sham local potential of the density-functional theory (DFT). This allows the authors to explain why there is little difference between the DFT one-particle spectra and the spectra of actual one-electron excitations (OEE) in metals and why this difference is considerable in insulators. They can identify the terms responsible for this difference. This allows them to propose a very simple method for deriving the OEE spectra from the DFT calculation. In particular, the calculations of the energy gaps in semiconductors (C, Si), large-gap dielectrics (Ne, Ar, Kr) and ionic solids (MgO, LiF, NaCl) provide an agreement with experiment well within 5%, as well as the pressure dependence of the gap in Xe up to metallisation. The calculational effort involved is little different from that required in the usual self-consistent DFT calculation.
Формат application.pdf
Издатель Institute of Physics Publishing
Название Excitation spectra of semiconductors and insulators: a density-functional approach to many-body theory
Тип paper
DOI 10.1088/0953-8984/1/14/005
Electronic ISSN 1361-648X
Print ISSN 0953-8984
Журнал Journal of Physics: Condensed Matter
Том 1
Первая страница 2493
Последняя страница 2504
Аффилиация E G Maksimov; Acad. of Sci., P N Lebedev Phys. Inst., Moscow, USSR
Аффилиация I I Maxin; Acad. of Sci., P N Lebedev Phys. Inst., Moscow, USSR
Аффилиация S Yu Savrasov; Acad. of Sci., P N Lebedev Phys. Inst., Moscow, USSR
Аффилиация Yu A Uspenski; Acad. of Sci., P N Lebedev Phys. Inst., Moscow, USSR
Выпуск 14

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