Levente Vitos

TL;DR: In this article, a database of surface energies for low index surfaces of 60 metals in the periodic table was used to establish a consistent starting point for models of surface science phenomena, and the accuracy of the database was established in a comparison with other density functional theory results and the calculated surface energy anisotropies were applied in a determination of the equilibrium shape of nano-crystals of Fe, Cu, Mo, Ta, Pt and Pb.

TL;DR: In this article, the problem of disorder is treated within the coherent potential approximation (CPA), and the total energy is obtained using the full charge density (FCD) technique.

TL;DR: In this paper, a total energy method based on the exact muffin-tin orbitals (EMTO) theory and the full charge density (FCD) technique was proposed.

TL;DR: Within the framework of the exact muffin-tin orbitals (EMTO) theory, a new method to calculate the total energy for random substitutional alloys is developed and the elastic constants of the Cu-rich face centered cubic Cu-Zn alloys are calculated.

TL;DR: In this paper, the stacking fault energy of paramagnetic FeCrCoNiMn high entropy alloy is investigated as a function of temperature via ab initio calculations, and the results explain the recently reported twinning observed below room temperature and predict the occurrence of the hexagonal phase at cryogenic conditions.