Phys. Rev. B 68, 075401 (2003) [5 pages]Bond formation at the Ni/ZrO2 interfaceReceived 15 April 2003; published 7 August 2003 We report on the formation of strong chemical bonds at the Ni(100)/cubic-ZrO2(100) polar interfaces. Ab initio density functional theory calculations demonstrate that both Zr/Ni and O/Ni junctions are energetically stable, and predict that two different interactions determine the interface adhesion. Our results reveal that O-Ni ionic bonds are formed by Ni electron donation, while the Zr-Ni bonds show a mixed character with ionic and electron hybridization contributions. © 2003 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.68.075401
DOI:
10.1103/PhysRevB.68.075401
PACS:
73.20.-r, 68.35.Np, 73.90.+f
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