Influence of impurities on the stability and electronic states of titanium dioxide in the form of anatase |
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| Authors: | V G Zavodinsky A N Chibisov |
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| Institution: | (1) Institute of Materials Science, Far East Branch of the Russian Academy of Sciences, ul. Tikhookeanskaya 153, Khabarovsk, 680042, Russia;(2) Institute of Geology and Nature Management, Far East Branch of the Russian Academy of Sciences, Relochnyi per. 1, Blagoveshchensk, 675000, Russia |
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| Abstract: | The behavior of impurities (Si, Zr, Mg, Zn) in titanium dioxide with an anatase structure is investigated using the electron-density functional method (with due regard for the spin polarization). The influence of these impurities on the formation of oxygen vacancies and the specific features of the electronic structure is studied. It is demonstrated that the impurities can both improve and deteriorate the optical characteristics of titanium dioxide. |
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