Ab initio thermodynamic characteristics of the formation of oxygen vacancies, and boron, carbon, and nitrogen impurity centers in anatase
| Autor: | I. R. Shein, Vladlen P. Zhukov |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
inorganic chemicals
Anatase Materials science Thermodynamic equilibrium Ab initio chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Oxygen Crystallographic defect 0104 chemical sciences Electronic Optical and Magnetic Materials Condensed Matter::Materials Science chemistry Impurity Condensed Matter::Superconductivity Physics::Atomic and Molecular Clusters Physical chemistry Physics::Chemical Physics 0210 nano-technology Boron Carbon |
| Zdroj: | Physics of the Solid State. 60:37-48 |
| ISSN: | 1090-6460 1063-7834 |
| DOI: | 10.1134/s1063783418010304 |
| Popis: | Using the ab initio projector augmented wave (PAW) method, calculations are performed for the electronic energy-band structure of titanium dioxide having the structure of anatase doped with boron, nitrogen, and carbon. Thermodynamic characteristics are determined for the formation of impurity centers, such as the preference energy for the interstitial position, the energy of impurity oxidation, and the energy of oxygen vacancy formation. It is shown that under the conditions of thermodynamic equilibrium the interstitial position of boron atoms is stable, whereas carbon atoms, depending on the oxygen pressure, can occupy both interstitial positions and substitutional positions of oxygen atoms, and nitrogen atoms replace oxygen atoms. It is shown that the presence of oxygen vacancies promotes the thermodynamic stability of carbon and nitrogen atoms. The obtained densities of electronic states correspond to ESR spectroscopy data, which indicates the presence of spin-polarized electrons in the states of the oxygen vacancy. |
| Databáze: | OpenAIRE |
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