Density-functional bridge between surfaces and interfaces

Interfaces are brought into focus by many materials phenomena, e.g., contacting, materials strength, and wetting. The class of interfaces includes ultra-high-vacuum surfaces, which provide a meeting place for numerous accurate experimental techniques and advanced theory. Such meetings stimulate detailed comparisons on the quantum level between experiment and theory, which develop our theoretical tools and understanding. This creates good positions for broadened applications, e.g., other interfaces, which typically lack adequate experimental tools. Density-functional theory is one key bridge between surfaces and other interfaces. The paper presents some recent typical applications from our group, including brief reports on interface structures (VN/Fe, TiC/Co, TiC/Al2O3), dynamic processes at surfaces and interfaces (O2/Al(1 1 1), scanning-tunneling microscopic spectroscopy and manipulation), adsorption and desorption (CO, N2, NO, and O2 on Al(1 1 1)), electronic and magnetic properties at surfaces and interfaces (magnetic effects on TiC/Co, surface state on κ-Al2O3(0 0 1̄)), and epitaxial growth on surfaces (Al(1 1 1) and alike). Similar progress in many worldwide materials groups and networks gives a basis for the ongoing paradigm shift in materials science.