石墨烯
Atom(片上系统)
自旋极化
费米能级
凝聚态物理
材料科学
自旋态
自旋(空气动力学)
电子结构
吸附
表面状态
曲面(拓扑)
化学
纳米技术
电子
物理
物理化学
几何学
数学
量子力学
计算机科学
热力学
嵌入式系统
作者
Xia Sun,Andrew Pratt,Y. Yamauchi
标识
DOI:10.1088/0022-3727/43/38/385002
摘要
The structure and spin-resolved electronic states of a graphene-adsorbed Fe/Ni(1 1 1) surface are investigated and compared with a graphene/Ni(1 1 1) surface using first-principles calculations. Nine possible geometries are studied with Fe and C atoms at different sites with respect to the topmost Ni atoms. Geometries with one C atom located on top of an Fe atom (C1) and one at a hollow (fcc or hcp) site (C2) are the most energetically favourable. The electronic states of graphene are significantly modified by the interaction with the Fe/Ni(1 1 1) surface. The dominant π states of the C2 atom are drastically shifted towards the Fermi level and become highly positive-spin-polarized due to the corresponding spin-down states located above the Fermi level. The level shift is very small for the spin-up π states of the C1 atom but obvious for the spin-down states due to spin splitting induced by Fe atoms, resulting in a negative spin polarization at shallow levels and a positive one at deeper levels. The adsorption of graphene on Fe/Ni(1 1 1) is stronger than that on the clean Ni(1 1 1) surface.
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