First-principles study of the atomistic and electronic structure of the niobium--alumina (0001) interface10.1080/095008396180650
學年 84
學期 1
出版（發表）日期 1996-01-01
作品名稱 First-principles study of the atomistic and electronic structure of the niobium--alumina (0001) interface10.1080/095008396180650
作品名稱（其他語言）
著者 Kruse, C.; Finnis, N. W.; 林志興; Lin, Jyh-shing; Payne, M. C.; Milman, V.; Vita, A. De.; Gillan, M. J.
單位 淡江大學化學學系
出版者 Taylor & Francis
著錄名稱、卷期、頁數 Philosophical magazine letters 73(6), pp.377-385
摘要 We report first-principles self-consistent calculations of the atomistic structure and local electronic densities of states of the system Nb on alpha-Al2O3 (sapphire). We find that a monolayer of Nb strongly prefers those surface sites on Al2O3(0001) that are occupied by Al in the bulk, and the bonding is very ionic. When eight layers of Nb are simulated in contact with O-terminated Al2O3(0001), the metal shows appreciable interlayer relaxation near the interface. When the Al2O3 is terminated instead by Al, the adjacent Nb lattice is much less distorted. We see significant differences in the local electronic structure between these cases.
關鍵字
語言 en
ISSN 0950-0839
期刊性質 國內
收錄於
產學合作
通訊作者
審稿制度 否
國別 TWN
公開徵稿
出版型式 ,電子版
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