Calculation of the Stability and Reconstruction of the Crystal Surface within DFT-Calculations
DOI:
https://doi.org/10.15330/pcss.19.3.254-257Keywords:
lead sulfide, DFT, methods of computer quantum chemistry, reorganization of the thin films’ surfaceAbstract
The thin films’ surface is not perfect, so its properties and properties of the massive part of the film will
differ significantly. Since a regularity in the formation of surface irregularities is observed, then the possibilities
of 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 fundamental
difference from the previous studies is in considering the structure in the direction (111), since such assumptions
allows to use a smaller simulation cell for computer calculations, which greatly speed them up. Approbation of
the technique of repositioning the surface of lead sulfide thin films has been carried out.
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