Density functional calculations for prediction of ultra-thin film structure and properties

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Most of the published theoretical and calculational effort on unsupported, ordered, ultra-thin films (``UTF``) in vacuo has focused on the thickest computationally feasible systems as models for surface properties of semi-infinite slabs. Crystalline periodic length scales in two cartesian dimensions combined with molecular- scale thickness in the third, however, make UTF`s strong candidates for the occurrence of quantum interference effects. Many UTF properties were predicted first from jellium slab models. A noteworthy prediction was that there would be large oscillations in the work function as a function of layer number. Extensive calculations on a variety of N-layers (N = 1,2,3... ... continued below

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12 p.

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Trickey, S.B. & Boettger, J.C. September 1, 1995.

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Most of the published theoretical and calculational effort on unsupported, ordered, ultra-thin films (``UTF``) in vacuo has focused on the thickest computationally feasible systems as models for surface properties of semi-infinite slabs. Crystalline periodic length scales in two cartesian dimensions combined with molecular- scale thickness in the third, however, make UTF`s strong candidates for the occurrence of quantum interference effects. Many UTF properties were predicted first from jellium slab models. A noteworthy prediction was that there would be large oscillations in the work function as a function of layer number. Extensive calculations on a variety of N-layers (N = 1,2,3... atomic planes) using all-electron, full-potential, local-spin-density approximation techniques show that the work function oscillation is weaker than expected but that there are significant layer-number dependences in the equilibrium lattice parameters, inter-planar spacings, electronic structure, density of states, and electronic stopping power. This paper reviews our own calculations as well as some others. Our objectives include the discernment of systematics within UTF`s, systematics in relationship to their counterpart crystals, relationship with surface properties, and appraisal of challenges to current models and methods.

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12 p.

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OSTI as DE95016848

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  • Condensed matter theories, Caracas (Venezuela), 12-17 Jun 1995

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  • Other: DE95016848
  • Report No.: LA-UR--95-2182
  • Report No.: CONF-9506170--2
  • Grant Number: W-7405-ENG-36
  • Office of Scientific & Technical Information Report Number: 100424
  • Archival Resource Key: ark:/67531/metadc623538

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  • September 1, 1995

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  • June 16, 2015, 7:43 a.m.

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  • June 22, 2016, 6:49 p.m.

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Trickey, S.B. & Boettger, J.C. Density functional calculations for prediction of ultra-thin film structure and properties, article, September 1, 1995; New Mexico. (digital.library.unt.edu/ark:/67531/metadc623538/: accessed September 19, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.