First-principles study of a tilt grain-boundary in rutile

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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:	[Graduate Institute & Department of Physics] Journal Article

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