Ab initiostudy of the surface and interfacial properties of a layered MgO/NiO film
Open Access
- 15 August 1995
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 52 (7) , 5375-5384
- https://doi.org/10.1103/physrevb.52.5375
Abstract
The equilibrium surface geometries of MgO and NiO, and the surface/interface geometry of layered composite thin films of these two oxides, are computed from first-principles periodic calculations within the unrestricted Hartree-Fock approximation. Calculated binding-energy shifts of the Ni 2p core levels caused by geometric perturbations in the layered films are of the correct order of magnitude to account for published x-ray photoelectron spectroscopy results. Recent spectroscopic data may thus be interpreted in terms of an ioniclike model with modest surface relaxation.Keywords
This publication has 43 references indexed in Scilit:
- Epitaxial growth of ultrathin layered oxide films: MgO on NiO/Mo(100)Surface Science, 1994
- Interactions of ammonia with a nickel oxide (100) surface studied by high-resolution electron energy loss spectroscopy and temperature programmed desorption spectroscopyThe Journal of Physical Chemistry, 1993
- Adsorption and reaction of formic acid on NiO(100) films on Mo(100): Temperature programmed desorption and high resolution electron energy loss spectroscopy studiesThe Journal of Chemical Physics, 1992
- Local-field corrections to surface and interface core-level shifts in insulatorsPhysical Review B, 1992
- Core-level binding-energy shifts at surfaces and in solidsSurface Science Reports, 1987
- Surface structure of MgO(001) surface studied by LEEDSurface Science, 1983
- A LEED study of the MgO (100) surface: identification of a finite rumpleJournal of Physics C: Solid State Physics, 1982
- Surface Rumpling of MgO(001) Deduced from Changes in RHEED Kikuchi Pattern. I. ExperimentalJournal of the Physics Society Japan, 1981
- A LEED study of MgO(100). III. Theory at off-normal incidenceJournal of Physics C: Solid State Physics, 1976
- Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines AtomsPhysica, 1934