Browsing Zinātniskie raksti (CFI) / Scientific articles by Author "Evarestov, Robert A."
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First-principles calculations of iodine-related point defects in CsPbI3
Evarestov, Robert A.; Senocrate, Alessandro; Kotomin, Eugene A.; Maier, Joachim (Royal Society of Chemistry, 2019)We present here first principles hybrid functional calculations of the atomic and electronic structure of several iodine-related point defects in CsPbI3, a material relevant for photovoltaic applications. We show that the ... -
First-principles calculations of oxygen interstitials in corundum: A site symmetry approach
Evarestov, Robert A.; Platonenko, Alexander; Gryaznov, Denis; Zhukovskii, Yuri F.; Kotomin, Eugene A. (Royal Society of Chemistry, 2017)Using site symmetry analysis, four possible positions of interstitial oxygen atoms in the α-Al2O3 hexagonal structure have been identified and studied. First principles hybrid functional calculations of the relevant atomic ... -
First-principles calculations on Fe-Pt nanoclusters of various morphologies
Platonenko, Alexander; Piskunov, Sergei; Bocharov, Dmitry; Zhukovskii, Yuri F.; Evarestov, Robert A.; Bellucci, Stefano (Nature Publishing Group, 2017)Bimetallic FePt nanoparticles with L1 0 structure are attracting a lot of attention due to their high magnetocrystalline anisotropy and high coercivity what makes them potential material for storage of ultra-high density ... -
First-Principles Evaluation of the Morphology of WS2 Nanotubes for Application as Visible-Light-Driven Water-Splitting Photocatalysts
Piskunov, Sergei; Lisovski, Oleg; Zhukovskii, Yuri F.; D’yachkov, Pavel N.; Evarestov, Robert A.; Kenmoe, Stephane; Spohr, Eckhard (American Chemical Society, 2019)One-dimensional tungsten disulfide (WS2) single-walled nanotubes (NTs) with either achiral, i.e., armchair (n, n) and zigzag-type (n, 0), or chiral (2n, n) configuration with diameters dNT > 1.9 nm have been found to be ... -
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations
Evarestov, Robert A.; Kuzmin, Alexei (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 ... -
Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations
Evarestov, Robert A.; Platonenko, Alexander; Zhukovskii, Yuri F. (Elsevier B.V., 2018)In this study we simulate structural, electronic and phonon properties of MgAl2O4 spinel containing a single neutral oxygen interstitial (Oi) per crystalline L4 and L8 supercells, e.g., its dumbbell formed with one of the ... -
Topological analysis of chemical bonding in the layered FePSe3 upon pressure-induced phase transitions
Evarestov, Robert A.; Kuzmin, Alexei (Wiley, 2020)Two pressure-induced phase transitions have been theoretically studied in the layered iron phosphorus triselenide (FePSe3 ). Topological analysis of chemical bonding in FePSe3 has been performed based on the results of ...