First-principles study of a tilt grain-boundary in rutile
學年 85
學期 1
出版(發表)日期 1996-11-01
作品名稱 First-principles study of a tilt grain-boundary in rutile
作品名稱(其他語言)
著者 Dawson, I.; Bristowe, P. D.; Lee, M.-H.; Payne, M. C.; Segall, M. D.; White, J. A.
單位 淡江大學物理學系
出版者 College Park: American Physical Society
著錄名稱、卷期、頁數 Physical Review B (Condensed Matter) 54(19), pp.13727-13733
摘要 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.
關鍵字
語言 en
ISSN 1095-3795 0163-1829
期刊性質 國外
收錄於 SCI
產學合作
通訊作者
審稿制度
國別 USA
公開徵稿
出版型式 紙本 電子版
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