Effect of the stoichiometry on the electronic structure of the Ni(111)/$\alpha$-Al2O3(0001) interface: a first-principles investigation
Shi Si-Qi(施思齐)a)b)†, Tanaka Shingo (田中真悟)b), and Kohyama Masanori(香山正憲)b)
a Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Xiasha College Park, Hangzhou 310018, China; b Materials Science Research Group, Research Institute for Ubiquitous Energy Devices, National Institute of Advanced Industrial Science and Technology, 1-8-31, Midorigaoka, Ikeda, Osaka 563-8577, Japan
Abstract In this paper first-principles calculations of Ni(111)/$\alpha $-Al$_{2}$O$_{3}$(0001) interfaces have been performed, and are compared with the preceding results of the Cu (111)/$\alpha $-Al$_{2}$O$_{3}$(0001) interface [2004 Phil. Mag. Lett. 84 425]. The Al-terminated and O-terminated interfaces have quite different adhesion mechanisms, which are similar to the Cu(111)/$\alpha $-Al$_{2}$O$_{3}$(0001) interface. For the O-terminated interface, the adhesion is caused by the strong O-2p/Ni-3d orbital hybridization and ionic interactions. On the other hand, the adhesion nature of the Al-terminated interface is the image-like electrostatic and Ni--Al hybridization interactions, the latter is substantial and cannot be neglected. Charge transfer occurs from Al$_{2}$O$_{3}$ to Ni, which is opposite to that in the O-terminated interface. The charge transfer direction for the Al-terminated and O-terminated Ni(111)/$\alpha$-Al$_{2}$O$_{3}$(0001) interfaces is similar to that in the corresponding Cu(111)/$\alpha$-Al$_{2}$O$_{3}$(0001) interface, but there exist the larger charge transfer quantity and consequent stronger adhesion nature, respectively.
Received: 20 May 2007
Revised: 02 November 2007
Accepted manuscript online:
PACS:
73.20.At
(Surface states, band structure, electron density of states)
(Density functional theory, local density approximation, gradient and other corrections)
Fund: Project supported by Qianjiang
Talent Project of Zhejiang Province of China (Grant No 2007R10028),
the Science Foundation of Zhejiang Sci-Tech University (ZSTU) in
China (Grant No
0613271-Y), and Science Foundation of Zhejiang Province of China (Grant No Y407188).
Cite this article:
Shi Si-Qi(施思齐), Tanaka Shingo (田中真悟), and Kohyama Masanori(香山正憲) Effect of the stoichiometry on the electronic structure of the Ni(111)/$\alpha$-Al2O3(0001) interface: a first-principles investigation 2008 Chin. Phys. B 17 2655
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