@article{Naidych_2018, title={Calculation of the Stability and Reconstruction of the Crystal Surface within DFT-Calculations }, volume={19}, url={https://journals.pnu.edu.ua/index.php/pcss/article/view/475}, DOI={10.15330/pcss.19.3.254-257}, abstractNote={<p>The thin films’ surface is not perfect, so its properties and properties of the massive part of the film will<br>differ significantly. Since a regularity in the formation of surface irregularities is observed, then the possibilities<br>of computer modeling can be used to study such structures. To reproduce the surface of crystals with a NaCl<br>structure, one can apply the same approaches in modeling properties as for metal oxides. The fundamental<br>difference from the previous studies is in considering the structure in the direction (111), since such assumptions<br>allows to use a smaller simulation cell for computer calculations, which greatly speed them up. Approbation of<br>the technique of repositioning the surface of lead sulfide thin films has been carried out.</p>}, number={3}, journal={Physics and Chemistry of Solid State}, author={Naidych , B.P.}, year={2018}, month={Oct.}, pages={254–257} }