Effect of electron correlation corrections on phase competition in Ag film on MgO substrate

David Fuks, Simon Dorfman, Yuri F. Zhukovskii, Eugene A. Kotomin, A. Marshall Stoneham

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

The effect of electron correlation corrections in the novel theory predicting the growth mode of a thin metallic film on an insulating substrate has been studied. We discuss the influence of the substrate slab thickness on the energies of formation for several two-dimensional phases, which, in principle, may form in Ag layer on (0 0 1) MgO substrate. We analyze also the sensitivity of the key energy parameter - Fourier transform of the mixing potential V(0) to the choice of correlation functionals.

Original languageEnglish
Pages (from-to)66-71
Number of pages6
JournalComputational Materials Science
Volume24
Issue number1-2
DOIs
StatePublished - 1 May 2002

Keywords

  • Ab initio calculations
  • Growth
  • Phase transition
  • Thermodynamics

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