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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/27769


    Title: First-principles study of a tilt grain-boundary in rutile
    Authors: Dawson, I.;Bristowe, P. D.;Lee, M.-H.;Payne, M. C.;Segall, M. D.;White, J. A.
    Contributors: 淡江大學物理學系
    Date: 1996-11
    Issue Date: 2013-07-09 15:23:28 (UTC+8)
    Publisher: College Park: American Physical Society
    Abstract: The atomic and electronic structure of a tilt grain boundary in rutile TiO2 has been calculated in an ab initio manner. The method employs a plane-wave basis set and optimized pseudopotentials and is carried out within the local-density approximation of density-functional theory. The study focuses on the structure and energy of the ∑=15 36.9° (210)[001] tilt boundary, which is relaxed to equilibrium using a conjugate gradients iterative minimization technique. The calculations confirm the stability of a proposed atomic model for the boundary and provide some insight into its electronic structure.
    Relation: Physical Review B (Condensed Matter) 54(19), pp.13727-13733
    DOI: 10.1103/PhysRevB.54.13727
    Appears in Collections:[物理學系暨研究所] 期刊論文

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