Binding properties between ferroic oxides and metals

• Published in: The European physical journal. B, Condensed matter physics Vol. 67; no. 1; pp. 57 - 62
• Main Authors: Pankoke, V., Gemming, S.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer-Verlag 2009; EDP Sciences
• Subjects: Complex Systems; Condensed Matter Physics; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Exact sciences and technology; Fluid- and Aerodynamics; Mesoscopic and Nanoscale Systems; Physics; Physics and Astronomy; Solid State Physics; Thin films and multilayers; 67.30.hp Interfaces; 31.15.ae Electronic structure and bonding characteristics; 71.15.-m Methods of electronic structure calculations; 81.15.-z Methods of deposition of films and coatings; film growth and epitaxy; Band structure; Interface electron state; Palladium; Piezoceramic materials; Charge density; Thickness; Ferroic material; Transition elements; Chemical bonds; Density functional method; Lead magnesium niobate; Charge transfer; Metal-insulator contacts
• ISSN: 1434-6028; 1434-6036
• DOI: 10.1140/epjb/e2009-00008-8

Using first principles calculations the binding characteristics of a metallic film covering a piezo-electric oxide is studied. The band structures and the charge densities of interfaces and single compounds are calculated. Comparing the overlaps of the densities of states and the differences in the charge densities, it is found that the interface stabilitydepends on the thickness of the metallic film. The bonding is shown to be a result of charge transfer.