Electron Correlation in Oxygen Vacancy inSrTiO3
نویسندگان
چکیده
منابع مشابه
Oxygen vacancy clustering and electron localization in oxygen-deficient SrTiO(3): LDA + U study.
We find, using a local density approximation +Hubbard U method, that oxygen vacancies tend to cluster in a linear way in SrTiO(3), a prototypical perovskite oxide, accompanied by strong electron localization at the 3d state of the nearby Ti transition metal ion. The vacancy clustering and the associated electron localization lead to a profound impact on materials properties, e.g., the reduction...
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greater than the bulk value, depending on the deposition temperature. There is no signifi cant change in density and cationic ratio of the oxide so the effect is attributed to Sr/Ti antisite defects, an attribution supported by density functional theory calculations. It was found that the bandgap enhancement signifi cantly changes the electronic and magnetic phases in the oxygen-vacancy-induced...
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Rights: © 2012 American Physical Society (APS). This is the accepted version of the following article: Knutsen, K. E. & Galeckas, A. & Zubiaga, A. & Tuomisto, Filip & Farlow, G. C. & Svensson, B. G. & Kuznetsov, A. Yu. 2012. Zinc vacancy and oxygen interstitial in ZnO revealed by sequential annealing and electron irradiation. Physical Review B. Volume 86, Issue 12. 121203/1-5. ISSN 1098-0121 (p...
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In this study, a full-potential density functional theory was used to investigate the effects of Ti substitution by different cations. In both rutile and anatase, Ti atom was replaced by Ce, Au, Sn, Ag, Mo, Nb, Zr, and Y. Phase stability, electronic structure and formation energy of oxygen vacancy were compared for rutile and anatase. The results indicated that substitution of Ce and Zr increas...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2013
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.111.217601