Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Title
Now showing items 316-335 of 1027
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First principles evaluation on photocatalytic suitability of 2H structured and [0001] oriented WS2 nanosheets and nanotubes
(Institute of Physics Publishing, 2019)Pristine WS2 multilayer nanosheets (NSs), which thickness h NS varies from 1 to 12 monolayers (MLs), as well as single- and multi-walled nanotubes (SW and MW NTs) of different chirality, which diameter d NT exceeds 1.9 nm, ... -
First principles hybrid Hartree–Fock–DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides
(American Institute of Physics, 2020)We report the results of ab initio calculations and analysis of systematic trends for the F centers in the bulk and on the (001) surface in oxide perovskites, such as BaTiO3, SrTiO3, SrZrO3, and PbZrO3, with a corresponding ... -
First principles modeling of 3d-metal doped three-layer fluorite-structured TiO2 (4,4) nanotube to be used for photocatalytic hydrogen production
(Elsevier, 2017)We have estimated theoretically the photocatalytic suitability of thinnest single-wall fluorite-structured titania (4,4) nanotube (NT) possessing three layers each (O-Ti-O) and doped by Sc, V, Cr, Mn, Fe, Co, Ni, Cu and ... -
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 ... -
First-principles calculations of iodine-related point defects in CsPbI3
(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
(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
(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 comparative study of perfect and defective CsPbX3 (X = Br, I) crystals
(Royal Society of Chemistry, 2020)First principles Density Functional Theory (DFT) hybrid functional PBESOL0 calculations of the atomic and electronic structure of perfect CsPbI3, CsPbBr3 and CsPbCl3 crystals, as well as defective CsPbI3 and CsPbBr3 crystals ... -
First-Principles Evaluation of the Morphology of WS2 Nanotubes for Application as Visible-Light-Driven Water-Splitting Photocatalysts
(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 ... -
First-principles LCAO study of the low and room temperature phases of CdPS3
(AIP Publishing, 2020)The electronic and atomic structure of a bulk 2D layered van-der-Waals compound CdPS3 was studied in the low (R3) and room (C2/m) temperature phases using first-principles calculations within the periodic linear combination ... -
First-Principles Modeling of Oxygen Adsorption on Ag-Doped LaMnO3 (001) Surface
(Springer Nature Switzerland AG, 2020)The density functional theory (DFT) method has been used to calculate oxygen adsorption on the Ag-doped MnO2- and LaO-terminated (001) LaMnO3 surfaces. The catalytic effect of Ag doping is revealed by comparison of the ... -
First-Principles Modelling of N-Doped Co3O4
(Sciendo, 2018)N-doped Co3O4 is a promising electrocatalyst. By means of first-principles calculations, various concentrations and spatial arrangements of NO atoms were modelled. Mutual interaction of the dopant atoms was analysed with ... -
Flame-Retardant and Tensile Properties of Polyamide 12 Processed by Selective Laser Sintering
(MDPI, 2022)Composite materials are becoming widely applied in fire-critical conditions such as, e.g., aviation interior parts. Environmental considerations motivate the use of additive manufacturing due to the decrease of polymer ... -
Flexible diphenylsulfone versus rigid dibenzothiophene-dioxide as acceptor moieties in donor-acceptor-donor TADF emitters for highly efficient OLEDs
(Elsevier B.V., 2020)Flexible versus rigid molecular structures of donor-acceptor-donor type compounds are investigated with respect to efficiency of thermally activated delayed fluorescence (TADF) by theoretical and experimental approaches. ... -
Flexible nanosheets for plasmonic photocatalysis: microwave-assisted organic synthesis of Ni–NiO@Ni2CO3(OH)2 core–shell@sheet hybrid nanostructures
(Royal Society of Chemistry, 2023)Visible light-active nickel-based plasmonic photocatalysts provide a cost-effective alternative to noble metals. However, their rarity, fragility, and limited understanding pose challenges. This work presents a microwave-assisted ... -
Formation of dislocations and hardening of LiF under high-dose irradiation with 5–21 MeV 12C ions
(Springer Verlag, 2017)The emergence of dislocations and hardening of LiF crystals irradiated to high doses with 12C ions have been investigated using chemical etching, AFM, nanoindentation, and thermal annealing. At fluences ensuring the ... -
Formation of dislocations in LiF irradiated with 3He and 4He ions
(Elsevier B.V., 2018)Influence of the irradiation with 13.5 MeV 3He and 5 MeV 4He ions on the micro-structure and mechanical properties of LiF single crystals was studied. The depth profiles of nanoindentation, dislocation mobility, selective ... -
Fragile Correctness of Social Network Analysis
(2016-11-07)Graph techniques are widely used in social network analysis. However, there are some disputable applications where results are obtained from the graphs using paths longer than one and are not simply applicable to objects ... -
FrameNet CNL: a Knowledge Representation and Information Extraction Language
(Springer, 2014)