Investigation of cobalt doped tin dioxide structure and defects: Density functional theory and empirical force fields
- Авторлар: Zakaryan H.1, Aroutiounian V.1
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Мекемелер:
- Yerevan State University
- Шығарылым: Том 52, № 3 (2017)
- Беттер: 227-233
- Бөлім: Article
- URL: https://journals.rcsi.science/1068-3372/article/view/228418
- DOI: https://doi.org/10.3103/S1068337217030070
- ID: 228418
Дәйексөз келтіру
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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Авторлар туралы
H. Zakaryan
Yerevan State University
Хат алмасуға жауапты Автор.
Email: zhayk91@gmail.com
Армения, Yerevan
V. Aroutiounian
Yerevan State University
Email: zhayk91@gmail.com
Армения, Yerevan