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 |