Oxygen Vacancy Chain Formation in TiO2 under External Strain for Resistive Switching Memory
- Authors
- Yoo, Dong Su; Ahn, Kiyong; Cho, Sung Beom; Lee, Minho; Chung, Yong-Chae
- Issue Date
- Jun-2012
- Publisher
- IOP PUBLISHING LTD
- Citation
- JAPANESE JOURNAL OF APPLIED PHYSICS, v.51, no.6, pp.1 - 5
- Indexed
- SCIE
SCOPUS
- Journal Title
- JAPANESE JOURNAL OF APPLIED PHYSICS
- Volume
- 51
- Number
- 6
- Start Page
- 1
- End Page
- 5
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/165404
- DOI
- 10.1143/JJAP.51.06FG14
- ISSN
- 0021-4922
- Abstract
- The electronic structure and vacancy formation energy of rutile TiO2 with ordered oxygen vacancies were calculated using the density functional theory with on-site Coulomb corrections between Ti 3d orbital and O 2p orbital (LDA+U-d+U-p). The calculated band gaps are about 3 eV, using LDA+U-d+U-p, and a hybrid functional proposed by Heyd-Scuseria-Ernzerhog. The ordered oxygen vacancies were introduced along the [001] direction within a 3x3x4 supercell of rutile TiO2-x that consisted of 72 Ti and 136 O atoms. Biaxial strain was induced in the rutile TiO2 along the x- and y-directions up to +/- 5%. The lowest formation energy of ordered oxygen vacancies was found in 5% compressive strain and deemed as a thermodynamically favorable structure.
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