Investigation of cobalt doped tin dioxide structure and defects: Density functional theory and empirical force fields
- Авторы: Zakaryan H.1, Aroutiounian V.1
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Учреждения:
- Yerevan State University
- Выпуск: Том 52, № 3 (2017)
- Страницы: 227-233
- Раздел: Article
- URL: https://journals.rcsi.science/1068-3372/article/view/228418
- DOI: https://doi.org/10.3103/S1068337217030070
- ID: 228418
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Аннотация
The structure and defects of cobalt doped tin dioxide were investigated using the density functional theory and empirical force fields. The computations were carried out for different concentrations of cobalt (3.125, 6.25, 12.5, and 18.75 at%). It is shown that at the cobalt doping less than 4 at%, the oxygen vacancy occurs at the place of the oxygen bounded by cobalt. The electron density of states is computed when cobalt creates the states near a conduction band. By further increase in the cobalt concentration, the order of the structure begins to destroy.
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H. Zakaryan
Yerevan State University
Автор, ответственный за переписку.
Email: zhayk91@gmail.com
Армения, Yerevan
V. Aroutiounian
Yerevan State University
Email: zhayk91@gmail.com
Армения, Yerevan