Oxygen Vacancy Chain Formation in TiO2 under External Strain for Resistive Switching Memory
- Title
- Oxygen Vacancy Chain Formation in TiO2 under External Strain for Resistive Switching Memory
- Author
- 정용재
- Issue Date
- 2012-06
- Publisher
- IOP PUBLISHING LTD, TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
- Citation
- JAPANESE JOURNAL OF APPLIED PHYSICS, 51, 6, 06FG14
- 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. (C) 2012 The Japan Society of Applied Physics
- URI
- http://iopscience.iop.org/article/10.1143/JJAP.51.06FG14/metahttp://hdl.handle.net/20.500.11754/40168
- ISSN
- 0021-4922; 1347-4065
- DOI
- 10.1143/JJAP.51.06FG14
- Appears in Collections:
- COLLEGE OF ENGINEERING[S](공과대학) > MATERIALS SCIENCE AND ENGINEERING(신소재공학부) > Articles
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