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

In this paper first-principles calculations of Ni（111）/α-Al2O3（0001） interfaces have been performed, and are compared with the preceding results of the Cu （111）/α-Al2O3（0001） interface [2004 Phil. Mag. Left. 84 425]. The AI- terminated and O-terminated interfaces have quite different adhesion mechanisms, which are similar to the Cu（111）/α Al2O3（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 Al2O3 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）/α-A1203（0001） interfaces is similar to that in the corresponding Cu（111）/α- Al2O3（0001） interface, but there exist the larger charge transfer quantity and consequent stronger adhesion nature, respectively.

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

In this paper first-principles calculations of Ni(111)/$alpha$-Almetal/ceramic interface,stoichiometry, electronic structure, first-principles calculationsProject supported by QianjiangTalent Project of Zhejiang Province of China (Grant No 2007R10028),the Science Foundation of Zhejiang Sci-Tech University (ZSTU) inChina (Grant No0613271-Y), and Science Foundation of Zhejiang Province of China (Grant No Y407188).6848, 6480E,7115AIn this paper first-principles calculations of Ni(111)/$alpha$-Almetal/ceramic interface,stoichiometry, electronic structure, first-principles calculationsProject supported by QianjiangTalent Project of Zhejiang Province of China (Grant No 2007R10028),the Science Foundation of Zhejiang Sci-Tech University (ZSTU) inChina (Grant No0613271-Y), and Science Foundation of Zhejiang Province of China (Grant No Y407188).6848, 6480E,7115AIn this paper first-principles calculations of Ni(111)/$alpha$-Al$_{2}$O$_{3}$(0001) interfaces have been performed, and arecompared 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 havequite different adhesion mechanisms, which are similar to theCu(111)/$alpha $-Al$_{2}$O$_{3}$(0001) interface. For theO-terminated interface, the adhesion is caused by the strongO-2p/Ni-3d orbital hybridization and ionic interactions. On theother hand, the adhesion nature of the Al-terminated interface isthe image-like electrostatic and Ni--Al hybridization interactions,the latter is substantial and cannot be neglected. Charge transferoccurs from Al$_{2}$O$_{3}$ to Ni, which is opposite to that in theO-terminated interface. The charge transfer direction for theAl-terminated and O-terminatedNi(111)/$alpha$-Al$_{2}$O$_{3}$(0001) interfaces is similar to thatin the corresponding Cu(111)/$alpha$-Al$_{2}$O$_{3}$(0001)interface, but there exist the larger charge transfer quantity andconsequent stronger adhesion nature, respectively.