Ab initio studies of metal-oxide interfaces: Al203 Interest in oxides comes from the fact that they exhibit the whole range of physical/chemical behavior: metallic, insulating, semi-conducting, super-conducting, magnetic, etc. Controlled production of metal-oxide interfaces is the key to important applications like metal-oxide seals, microelectronics, catalysis, corrosion passivation, magnetic storage, etc. In many of these applications, aluminum oxide (Al203) plays a pivotal role. However, for many specific metal/ Al203 interfaces, a microscopic understanding of the interfacial behavior is still lacking. Albeit computationally demanding due to the large supercells required, Ab Initio Density Functional methods provide an effective way to characterize theoretically these interfaces. Figure 1 Caption: -Al203 (0001) surface and titanium metal overlayers: Side (a) and top (b,c) views of the surface. White (grey) circles denote Al (O) atoms. The surface unit cell is shown in (b), and the three in-registry metal (Ti, black circles) ad-layer conformations are depicted in (c), their relative structural stability to be established by comparing their respective Ab Initio Total Energies.
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