Energetics, bonding mechanism, and electronic structure of metal-ceramic interfaces: Ag/MgO(001)
- 15 September 1993
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 48 (11), 8317-8322
- https://doi.org/10.1103/physrevb.48.8317
Abstract
Electronic-structure total-energy investigations for the metal-ceramic interface system Ag/MgO(001) show that the preferred adsorption site for the overlayer Ag atom is above the O site of the clean MgO(001) surface. The binding energy of the overlayer Ag atom on the MgO(001) surface is 0.3 eV/atom (0.64 J/m2). No significant charge transfer is found between the overlayer Ag and the MgO(001) substrate, and the interface effect on the MgO(001) substrate is limited to the interface layer. The Ag overlayer shows typical metal features in the electronic band structure as well as in the charge distributions. The interface O atom is slightly metallized, i.e., the occupied states at the Fermi energy have hybridized O-Ag character. Compared with the O, the Mg is less influenced by the Ag.Keywords
This publication has 30 references indexed in Scilit:
- Ion beam mixing of silver-magnesium oxide multilayersThin Solid Films, 1988
- Lock-in structures obtained inActa Metallurgica, 1988
- Overview no. 61 On geometric criteria for low interfacial energyActa Metallurgica, 1987
- The structure of internal interfaces: Report of a discussion meetingMaterials Science and Engineering, 1987
- Chapter 3 grain boundaries in ceramics and at ceramic-metal interfacesMaterials Science and Engineering, 1986
- Transmission electron microscopy of epitaxial Au on (001) MgOSurface Science, 1986
- The surfaces of metal oxidesReports on Progress in Physics, 1985
- A lock-in model for the atomic structure of interphase boundaries between metals and ionic crystalsActa Metallurgica, 1985
- Energy-dependent electron-energy-loss spectroscopy: Application to the surface and bulk electronic structure of MgOPhysical Review B, 1980
- Discrete Variational Xα Cluster Calculations. II. Application to the Surface Electronic Structure of MgOJournal of the Physics Society Japan, 1978