Ab initio calculations of the electron spectrum and density of states of TlFeS2 and TlFeSe2 crystals
- 作者: Ismayilova N.1, Orudjev H.1,2, Jabarov S.1,2
-
隶属关系:
- Institute of Physics
- Azerbaijan Technical University
- 期: 卷 51, 编号 4 (2017)
- 页面: 473-476
- 栏目: 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
如何引用文章
详细
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.
作者简介
N. Ismayilova
Institute of Physics
编辑信件的主要联系方式.
Email: ismayilova_narmin_84@mail.ru
阿塞拜疆, Baku, Az-1143
H. Orudjev
Institute of Physics; Azerbaijan Technical University
Email: ismayilova_narmin_84@mail.ru
阿塞拜疆, Baku, Az-1143; Baku, Az-1073
S. Jabarov
Institute of Physics; Azerbaijan Technical University
Email: ismayilova_narmin_84@mail.ru
阿塞拜疆, Baku, Az-1143; Baku, Az-1073