Density-functional bridge between surfaces and interfaces

Interfaces are brought into foe-us by many materials phenomena, e.g., conta cting, materials strength.. and wetting. The class of interfaces includes u ltra-high-vacuum surfaces, which provide a meeting place for numerous accur ate experimental techniques and advanced theory. Such meetings stimulate de tailed comparisons, on the quantum level between experiment and theory, whi ch develop our theoretical tools and understanding. This creates good posit ions for broadened applications, e.g., other interfaces, which typically la ck adequate experimental tools. Density-functional theory is one key bridge between surfaces and other interfaces. The paper presents some recent typi cal applications from our group, including brief reports on interface struc tures (VN/Fe, TiC/Co,, TiC/Al2O3), dynamic processes at surfaces and interf aces (O-2/Al(111), scanning-tunneling microscopic spectroscopy and manipula tion), adsorption and desorption (CO, N-2, NO, and O-2 on Al(111)), electro nic and magnetic properties at surfaces and interfaces (magnetic effects on TiC/Co, surface state on kappa -Al2O3(001)), and epitaxial growth on surfa ces (Al(111) and alike). Similar progress in many worldwide materials group s and networks gives a basis for the ongoing paradigm shift in materials sc ience. (C) 2001 Elsevier Science B.V. All rights reserved.