Calculation of the Stability and Rebuilding of the Crystal Surface Within DFT-Calculations

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Calculation of the Stability and Rebuilding of the Crystal Surface Within DFT-Calculations

Journal Title: Фізика і хімія твердого тіла - Year 2018, Vol 19, Issue 3

Abstract

The thin films surface is not perfect, so its properties and properties of the massive part of the film willdiffer significantly. Since a regularity in the formation of surface irregularities is observed, then the possibilitiesof computer modeling can be used to study such structures. To reproduce the surface of crystals with a NaCl-structure, one can apply the same approaches in modeling properties as for metal oxides. The fundamentaldifference from the previous studies is in considering the structure in the direction (111), since such assumptionsallows to use a smaller simulation cell for computer calculations, which greatly speed them up. Approbation ofthe technique of repositioning the surface of lead sulfide thin films has been carried out.

Authors and Affiliations

B. P. Naidych

Keywords

lead sulfide DFT methods of computer quantum chemistry reorganization of the thin films surface.

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EP ID EP498908
DOI 10.15330/pcss.19.3.254-257
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