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• W2000887746 abstract "The electronic structure and vacancy formation energy of rutile TiO 2 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 3×3×4 supercell of rutile TiO 2- x that consisted of 72 Ti and 136 O atoms. Biaxial strain was induced in the rutile TiO 2 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." @default.
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• W2000887746 date "2012-06-01" @default.
• W2000887746 modified "2023-10-18" @default.
• W2000887746 title "Oxygen Vacancy Chain Formation in TiO₂ under External Strain for Resistive Switching Memory" @default.
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• W2000887746 doi "https://doi.org/10.1143/jjap.51.06fg14" @default.
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