Thickness dependencies in the calculated properties of metallic ultra-thin films

摘要

Ultra-thin film (UTF) electronic structure calculations are a common tool for investigating surface properties. For this approximation to be useful, the UTF must be thick enough that the surfaces are decoupled and the interior is bulk-like, yet thin enough that a high precision electronic structure calculation is affordable. These conditions can only be satisfied simultaneously if the properties of interest converge rapidly as the UTF thickness is increased. In this work, electronic structure calculations for Al(111) films ranging from one to twelve atoms thick are used to illustrate some of the difficulties that can arise when one attempts to determine surface properties of metals with UTF calculations.