Oxygen Vacancy Clustering and Electron Localization in Oxygen-Deficient ${\mathrm{SrTiO}}_{3}$: $\mathrm{LDA}+U$ Study

Oxygen Vacancy Clustering and Electron Localization in Oxygen-Deficient ${SrTiO}_{3}$ : $LDA + U$ Study

Do Duc Cuong, Bora Lee, Kyeong Mi Choi, Hyo-Shin Ahn, Seungwu Han, and Jaichan Lee

Phys. Rev. Lett. 98, 115503 – Published 15 March 2007; Erratum Phys. Rev. Lett. 98, 129903 (2007)

Abstract

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 $3 d$ 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 in free-carrier densities, the appearance of characteristic optical spectra, and the decrease in vacancy mobility. The high stability against the vacancy migration also suggests the physical reality of the vacancy cluster.

Received 21 February 2006
Publisher error corrected 16 March 2007

DOI:https://doi.org/10.1103/PhysRevLett.98.115503

Corrections

16 March 2007

Erratum

Publisher’s Note: Oxygen Vacancy Clustering and Electron Localization in Oxygen-Deficient ${SrTiO}_{3}$ : $LDA + U$ Study [Phys. Rev. Lett. 98, 115503 (2007)]

Do Duc Cuong, Bora Lee, Kyeong Mi Choi, Hyo-Shin Ahn, Seungwu Han, and Jaichan Lee

Phys. Rev. Lett. 98, 129903 (2007)

Authors & Affiliations

Do Duc Cuong¹, Bora Lee², Kyeong Mi Choi¹, Hyo-Shin Ahn³, Seungwu Han^2,†, and Jaichan Lee^1,*

¹School of Materials Science & Engineering, SungKyunKwan University, Suwon 440-746, Korea
²Department of Physics, Ewha Womans University, Seoul 120-750, Korea
³Future Technology Research Division, Korea Institute of Science and Technology, Seoul 136-791, Korea

^*Corresponding author. Electronic address: jclee@skku.edu
^†Electronic address: hansw@ewha.ac.kr

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Vol. 98, Iss. 11 — 16 March 2007

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Physical Review Letters

Oxygen Vacancy Clustering and Electron Localization in Oxygen-Deficient SrTiO3: LDA+U Study

Do Duc Cuong, Bora Lee, Kyeong Mi Choi, Hyo-Shin Ahn, Seungwu Han, and Jaichan Lee

Phys. Rev. Lett. 98, 115503 – Published 15 March 2007; Erratum Phys. Rev. Lett. 98, 129903 (2007)

Abstract

Corrections

Erratum

Publisher’s Note: Oxygen Vacancy Clustering and Electron Localization in Oxygen-Deficient SrTiO3: LDA+U Study [Phys. Rev. Lett. 98, 115503 (2007)]

Do Duc Cuong, Bora Lee, Kyeong Mi Choi, Hyo-Shin Ahn, Seungwu Han, and Jaichan Lee

Phys. Rev. Lett. 98, 129903 (2007)

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Oxygen Vacancy Clustering and Electron Localization in Oxygen-Deficient ${SrTiO}_{3}$ : $LDA + U$ Study

Publisher’s Note: Oxygen Vacancy Clustering and Electron Localization in Oxygen-Deficient ${SrTiO}_{3}$ : $LDA + U$ Study [Phys. Rev. Lett. 98, 115503 (2007)]