中国物理B ›› 2008, Vol. 17 ›› Issue (7): 2655-2661.doi: 10.1088/1674-1056/17/7/050

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Effect of the stoichiometry on the electronic structure of the Ni(111)/ɑ-Al2O3(0001) interface: a first-principles investigation

施思齐1, 田中真悟2, 香山正憲2   

  1. (1)Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Xiasha College Park, Hangzhou 310018, China;Materials Science Research Group, Research Institute for Ubiquitous Energy Devices, National Institu; (2)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
  • 收稿日期:2007-05-20 修回日期:2007-11-02 出版日期:2008-07-09 发布日期:2008-07-09
  • 基金资助:
    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).

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)   

  1. 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
  • Received:2007-05-20 Revised:2007-11-02 Online:2008-07-09 Published:2008-07-09
  • Supported by:
    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).

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摘要： 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}$(0001) interface [2004 {\em Phil. Mag. Lett.} \textbf{84} 425]. The Al-terminated and O-terminated interfaces have quite different adhesion mechanisms, which are similar to the Cu(111)/$\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.

关键词: metal/ceramic interface, stoichiometry, electronic structure, first-principles calculations

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.

Key words: metal/ceramic interface, stoichiometry, electronic structure, first-principles calculations

中图分类号:  (Surface states, band structure, electron density of states)

  • 73.20.At
61.50.Nw (Crystal stoichiometry) 68.35.Np (Adhesion) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)