Theory of electronic structures of chemisorption on oxide surfaces
Theory of electronic structures of chemisorption on oxide surfaces
复制标题
氧化物表面化学吸附的电子结构理论
DOI：
10.1007/bf00307606
复制
发表时间：
1987
影响因子：
1.4
通讯作者：
N. Shima
中科院分区：
文献类型：
--
作者：
M. Tsukada;N. Shima
用第一性原理DV-Xα团簇和平板方法讨论了氧化镁、二氧化钛、钛酸锶、稀土氧化物和过渡金属氧化物的表面电子结构。特别关注了本征表面态和非本征表面态的起源和性质。证实了表面结构与电子态之间的密切关系。预测了极性氧化物表面的一些奇特性质，例如形成二维金属带。
Surface electronic structures of metal oxides such as MgO, TiO2, SrTiO3, ReO3and transition-metal monoxides are discussed based on the first-principles DV-Xα cluster and slab methods. Particular attention is paid to the origin and properties of intrinsic and extrinsic surface states. A close correlation between the surface structure and electronic states is confirmed. Some exotic properties of polar oxide surfaces, for example the formation of a two-dimensional metallic band, are predicted.