Oxygen Vacancy Chain Formation in TiO2 under External Strain for Resistive Switching Memory
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概要
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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\text{d+U\text{p). The calculated band gaps are about 3 eV, using LDA+U\text{d+U\text{p, and a hybrid functional proposed by Heyd--Scuseria--Ernzerhog. The ordered oxygen vacancies were introduced along the [001] direction within a 3{\times}3{\times}4 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 \pm 5%. The lowest formation energy of ordered oxygen vacancies was found in 5% compressive strain and deemed as a thermodynamically favorable structure.
- 2012-06-25
著者
-
Chung Yong-chae
Department Of Ceramic Engineering Hanyang University
-
Lee Minho
Department Of Electronics Kyungpook National University
-
Cho Sung
Department Of Anatomy Seoul National University College Of Medicine
-
Yoo Dong
Department Of Chemical Engineering Polymer Technology Institute Sungkyunkwan University
-
Ahn Kiyong
Department of Materials Science and Engineering, Hanyang University, Seoul 133-791, Republic of Korea
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