Ab initio calculations of the electron spectrum and density of states of TlFeS2 and TlFeSe2 crystals
- Авторы: Ismayilova N.1, Orudjev H.1,2, Jabarov S.1,2
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Учреждения:
- Institute of Physics
- Azerbaijan Technical University
- Выпуск: Том 51, № 4 (2017)
- Страницы: 473-476
- Раздел: Microcrystalline, Nanocrystalline, Porous, and Composite Semiconductors
- URL: https://journals.rcsi.science/1063-7826/article/view/199733
- DOI: https://doi.org/10.1134/S1063782617040078
- ID: 199733
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Аннотация
The results of ab initio calculations of the electron spectrum of TlFeS2 and TlFeSe2 crystals in the antiferromagnetic phase are reported. Calculations are carried out in the context of the density functional theory. The origin of the bands of s, p, and d electron states of Tl, Fe, S, and Se atoms is studied. It is established that, in the antiferromagnetic phase, the crystals possess semiconductor properties. The band gaps are found to be 0.05 and 0.34 eV for TlFeS2 and TlFeSe2 crystals, respectively.
Об авторах
N. Ismayilova
Institute of Physics
Автор, ответственный за переписку.
Email: ismayilova_narmin_84@mail.ru
Азербайджан, Baku, Az-1143
H. Orudjev
Institute of Physics; Azerbaijan Technical University
Email: ismayilova_narmin_84@mail.ru
Азербайджан, Baku, Az-1143; Baku, Az-1073
S. Jabarov
Institute of Physics; Azerbaijan Technical University
Email: ismayilova_narmin_84@mail.ru
Азербайджан, Baku, Az-1143; Baku, Az-1073