Browsing Zinātniskie raksti (CFI) / Scientific articles by Title
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2D slab models of TiO2 nanotubes for simulation of water adsorption: Validation over a diameter range
(Elsevier B.V., 2020)Currently a lot of attention is paid to 1D nanomaterials due to their advantages in comparison to bulk materials. They offer broad possibilities of application, including photocatalytic water splitting. Simulations of water ... -
AB Initio Calculations of CU N @Graphene (0001) Nanostructures for Electrocatalytic Applications
(Sciendo, 2018)Substitution of fossil-based chemical processes by the combination of electrochemical reactions driven by sources of renewable energy and parallel use of H 2 O and CO 2 to produce carbon and hydrogen, respectively, can ... -
Ab initio calculations of Li2(Co, Mn)O8 solid solutions for rechargeable batteries
(World Scientific Publishing Co. Pte Ltd, 2019)Current commercially available rechargeable Li-ion batteries, for example LiCoO2, are working mostly in the 4 V regime. One often suggested possibility to improve the effectivity of Li-ion batteries are the creation of the ... -
Ab initio calculations of pure and Co+2-doped MgF2 crystals
(Elsevier B.V., 2020)Ab initio calculations of the atomic, electronic and vibrational structure of a pure and Co+2 doped MgF2 crystals were performed and discussed. We demonstrate that Co+2 (3d7) ions substituting for Mg is in the high spin ... -
Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice
(Wiley-VCH GmbH, 2018)Small yttrium and oxygen complexes in the body‐centred cubic (bcc) iron matrix are modeled by performing density functional theory (DFT) calculations. The interaction between Y and O in isolated molecule, rock‐salt crystal ... -
Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: The effect of the supercell size
(Elsevier B.V., 2020)Scandium fluoride (ScF3) belongs to a class of negative thermal expansion (NTE) materials. It shows a strong lattice contraction up to about 1000 K switching to expansion at higher temperatures. Here the NTE effect in ScF3 ... -
Ab initio simulation of (Ba,Sr)TiO3 and (Ba,Ca)TiO3 perovskite solid solutions
(Elsevier B.V., 2019)The results of ab initio (first-principles) computations of structural, elastic and piezoelectric properties of Ba(1−x)SrxTiO3 (BSTO) and Ba(1−x)CaxTiO3 (BCTO) perovskite solid solutions are presented, discussed and compared. ... -
Ab initio simulations on charged interstitial oxygen migration in corundum
(Elsevier B.V., 2018)We have calculated possible migration trajectories for single-charged interstitial Oi− anion using large-scale hybrid density functional theory within linear combination of atomic orbitals approach to defective α-Al2O3 ... -
Abrupt elastic-to-plastic transition in pentagonal nanowires under bending
(Beilstein-Institut Zur Forderung der Chemischen Wissenschaften, 2019)In this study, pentagonal Ag and Au nanowires (NWs) were bent in cantilever beam configuration inside a scanning electron microscope. We demonstrated an unusual, abrupt elastic-to-plastic transition, observed as a sudden ... -
Accumulation of radiation defects and modification of micromechanical properties under MgO crystal irradiation with swift 132Xe ions
(Elsevier B.V., 2020)Accumulation of F-type defects under irradiation of MgO crystals by 0.23-GeV 132Xe ions with fluence varying by three orders of magnitude has been investigated via the spectra of optical absorption and low-temperature ... -
Adhesion and mechanical properties of PDMS-based materials probed with AFM: A review
(Institute of Problems of Mechanical Engineering, 2018)Polydimethylsiloxane (PDMS) is the most widely used silicon-based organic polymer, and is particularly known for its unusual rheological properties. PDMS has found extensive usage in various fields ranging from microfluidics ... -
Advanced approach to the local structure reconstruction and theory validation on the example of the W L3-edge extended X-ray absorption fine structure of tungsten
(IOP Publishing, 2018)Atomistic simulations of the experimental W L3-edge extended x-ray absorption fine structure (EXAFS) of bcc tungsten at T = 300 K were performed using classical molecular dynamics (MD) and reverse Monte Carlo (RMC) methods. ... -
Afterglow, TL and OSL properties of Mn2+-doped ZnGa2O4 phosphor
(Nature Publishing Group, 2019)Zinc gallate (ZnGa2O4) spinel ceramics doped with Mn2+ ions was prepared by a solid-state reaction at 1200 °C in air. Manganese concentration was equal to 0.05 mol.% of MnO with respect to ZnO. Ceramics produced in this ... -
All-organic electro-optic waveguide modulator comprising SU-8 and nonlinear optical polymer
(OSA - The Optical Society, 2017)In this paper we describe the principles of operation as well as the fabrication and testing steps of an all-organic waveguide modulator. The modulator comprises an SU-8 core and an electro-optic host-guest polymer cladding. ... -
All-Organic Waveguide Sensor for Volatile Solvent Sensing
(Springer Verlag, 2019)An all-organic Mach-Zehnder waveguide device for volatile solvent sensing is presented. Optical waveguide devices offer a great potential for various applications in sensing and communications due to multiple advantageous ... -
Analysis of self-trapped hole mobility in alkali halides and metal halides
(Elsevier B.V., 2017)The small radius hole polarons (self-trapped holes (STH) known also as the Vk centers) are very common color centers observed in numerous alkali halides and alkaline-earth halides. Their mobility controls the rate of ... -
Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations
(Elsevier Ltd, 2017)Uranium L3-edge X-ray absorption spectroscopy was used to study the atomic structure of uranium dioxide (UO2). The extended X-ray absorption fine structure (EXAFS) was interpreted within the ab initio multiple-scattering ... -
Anisotropic photoluminescence of nonpolar ZnO epilayers and ZnO/Zn1 −xMgxO multiple quantum wells grown on LiGaO2 substrate
(OSA - The Optical Society, 2020)The temperature-dependent polarized photoluminescence spectra of nonpolar ZnO samples were investigated by 263 nm laser. The degree of polarization (DOP) of m-plane quantum wells changes from 76% at 10 K to 40% at 300 K, ... -
Anomalous Kinetics of Diffusion-Controlled Defect Annealing in Irradiated Ionic Solids
(American Chemical Society, 2018)The annealing kinetics of the primary electronic F-type color centers (oxygen vacancies with trapped one or two electrons) is analyzed for three ionic materials (Al2O3, MgO, and MgF2) exposed to intensive irradiation by ... -
Aqueous synthesis of Z-scheme photocatalyst powders and thin-film photoanodes from earth abundant elements
(Elsevier Ltd, 2018)Solid-state narrow band gap semiconductor heterostructures with a Z-scheme charge-transfer mechanism are the most promising photocatalytic systems for water splitting and environmental remediation under visible light. ...