Thickness dependencies in the calculated properties of metallic ultra-thin films
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.
- Research Organization:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 642814
- Report Number(s):
- LA-UR-97-4759; CONF-971201-; ON: DE98002934; TRN: AHC2DT02%%140
- Resource Relation:
- Conference: 1997 fall meeting of the Materials Research Society, Boston, MA (United States), 1-5 Dec 1997; Other Information: PBD: Dec 1997
- Country of Publication:
- United States
- Language:
- English
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