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
Related Articles
- EP ID EP498908
- DOI 10.15330/pcss.19.3.254-257
- Views 89
- Downloads 0
Formation of Interatomic Bonds of the Fumed Synthesis of Composites SiO2+Al2O3
Crystalline and electronic structures of SiO2/Al2O3 mixtures have been analyzed using X-ray diffraction (XRD) and ultra-soft X-ray emission spectroscopy (USXES). Comparison of ultrasoft X-ray emission AlLα-, SiLα- and OK...
The Dependence of Aftereffects and Contact of Rough Surfaces Composite – Metal from Orientation Factors of Dispersed Phase of Polymer Matrix
Results of researches of influence orientation effects on the friction properties of carbon-plastics and wear mechanism of unidirectional carbon-plastics have been brought in a work. The optimal structure of carbon-plast...
Quantum Mechanical Approach to Identify Young's Modulus for Metals With a Cubic Lattice
This paper proposes a quantum-mechanical approach to calculate the Young's modulus of metals. Young's modulus is determined by the ratio of change in the total energy of the crystal lattice in a particular crystallograph...
Схемотопологічне моделювання перетворювачів рівнів сигналів для аналітичних мікросистем-на-кристалі
В роботі наведено результати схемотопологічного проектування і комп’ютерного моделювання перетворювачів рівнів сигналу для інтегральних схем та аналітичних мікросистем на базовому матричному кристалі (БМК) зі структурами...
Temperature Dependences Conductivity of Ceramics with Composition Li2O - Fe2O3 - Al2O3 from the Content of Aluminium
The method of impedance spectroscopy was used for research temperature dependences of electrophysical properties ceramic with composition Li2O-Al2O3-Fe2O3. It is shown that in general with increasing temperature conducti...