Beltrán Fínez, Juan IgnacioGallego, S.Cerdá, J.Moya, J. S.Muñoz, María del Carmen2023-06-202023-06-20© 2003 The2003-08-15Beltrán, J. I., Gallego, S., Cerdá, J. et al. «Bond formation at the Ni/ZrO2 interface». Physical Review B, vol. 68, n.o 7, agosto de 2003, p. 075401. APS, https://doi.org/10.1103/PhysRevB.68.075401.1098-012110.1103/PhysRevB.68.075401https://hdl.handle.net/20.500.14352/51516We report on the formation of strong chemical bonds at the Ni(100)/cubic-ZrO_(2)(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.engjournal articlehttp://dx.doi.org/10.1103/PhysRevB.68.075401http://journals.aps.org/open access537First-principles0001 surfaceAdhesionSystemsOxideFilms.ElectricidadElectrónica (Física)Física del estado sólido2202.03 Electricidad2211 Física del Estado Sólido