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

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Description

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 ... continued below

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24 p.

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Boettger, J.C. December 1, 1997.

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Description

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.

Physical Description

24 p.

Notes

OSTI as DE98002934

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  • 1997 fall meeting of the Materials Research Society, Boston, MA (United States), 1-5 Dec 1997

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  • Other: DE98002934
  • Report No.: LA-UR--97-4759
  • Report No.: CONF-971201--
  • Grant Number: W-7405-ENG-36
  • DOI: 10.2172/642814 | External Link
  • Office of Scientific & Technical Information Report Number: 642814
  • Archival Resource Key: ark:/67531/metadc690652

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  • December 1, 1997

Added to The UNT Digital Library

  • Aug. 14, 2015, 8:43 a.m.

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  • Feb. 26, 2016, 6:45 p.m.

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Boettger, J.C. Thickness dependencies in the calculated properties of metallic ultra-thin films, report, December 1, 1997; New Mexico. (digital.library.unt.edu/ark:/67531/metadc690652/: accessed October 19, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.