Electron structure of the equilibrium and metastable phases in superionic Li₂SiS₃
The calculations of a band structure E(k), the total N(E) and partial densities of electron states, as well as spatial distribution of the valence charge ρ(r) for the equilibrium (e) and metastable (m) phases of superionic Li₂SiS₃ were performed in a local approximation of the density function...
Збережено в:
| Дата: | 2013 |
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| Автори: | , , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики напівпровідників імені В.Є. Лашкарьова НАН України
2013
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| Назва видання: | Semiconductor Physics Quantum Electronics & Optoelectronics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/117667 |
| Теги: |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Electron structure of the equilibrium and metastable phases in superionic Li₂SiS₃ / D.I. Bletskan, V.V. Vakulchak, K.E. Glukhov, O.A. Mykaylо // Semiconductor Physics Quantum Electronics & Optoelectronics. — 2013. — Т. 16, № 1. — С. 48-54. — Бібліогр.: 28 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | The calculations of a band structure E(k), the total N(E) and partial densities of
electron states, as well as spatial distribution of the valence charge ρ(r) for the
equilibrium (e) and metastable (m) phases of superionic Li₂SiS₃ were performed in a
local approximation of the density functional theory (DFT) from the first principles for
pseudopotentials in the basis of numerical pseudoatomic orbitals. The total density of
states in the valence band calculated all over the Brillouin zone for both crystalline
phases Li₂SiS₃ was compared to the experimental X-ray photoelectron spectra of the
equilibrium, metastable and glassy phases. It is a good agreement between the calculation and experimental results for all bands of crystalline and glassy phases. |
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