Browsing Zinātniskie raksti (CFI) / Scientific articles by Subject "first principles calculations"
Now showing items 1-4 of 4
-
First Principles Simulations on Migration Paths of Oxygen Interstitials in MgAl2O4
(Wiley-VCH Verlag, 2018)Thermal stability of the primary electronic defects – F‐type centers – in oxide materials is controlled by their recombination with much more mobile complementary defects – interstitial oxygen ions Oi. Thus, the study of ... -
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations
(John Wiley and Sons Inc., 2020)Pressure-induced insulator-to-metal transition (IMT) has been studied in the van der Waals compound iron thiophosphate (FePS3) using first-principles calculations within the periodic linear combination of atomic orbitals ... -
Oxygen evolution reaction on a N-doped Co0.5-terminated Co3O4 (001) surface
(De Gruyter, Latvian Academy of Sciences, 2020)Recent experimental findings suggest that the catalytic activity of Co3O4 for oxygen evolution reaction (OER) could be improved by nitrogen doping. We present preliminary OER modelling on a N-doped Co3O4 surface, with ... -
Use of site symmetry in supercell models of defective crystals: Polarons in CeO2
(Royal Society of Chemistry, 2017)In supercell calculations of defective crystals, it is common to place a point defect or vacancy in the atomic position with the highest possible point symmetry. Then, the initial atomic structure is often arbitrary distorted ...