Browsing Zinātniskie raksti (CFI) / Scientific articles by Title
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2d slab models of nanotubes based on tetragonal tio2 structures: Validation over a diameter range
(Multidisciplinary Digital Publishing Institute (MDPI), 2021)One-dimensional nanomaterials receive much attention thanks to their advantageous properties compared to simple, bulk materials. A particular application of 1D nanomaterials is pho-tocatalytic hydrogen generation from ... -
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 ... -
4.9% Efficient Sb2S3 Solar Cells from Semitransparent Absorbers with Fluorene-Based Thiophene-Terminated Hole Conductors
(American Chemical Society, 2023)Fluorene-based hole transport materials (HTMs) with terminating thiophene units are explored, for the first time, for antimony sulfide (Sb2S3) solar cells. These HTMs possess largely simplified synthesis processes and high ... -
Ab initio calculations of CaZrO3 (011) surfaces: systematic trends in polar (011) surface calculations of ABO3 perovskites
(Springer, 2020)By means of the CRYSTAL computer program package, first-principles calculations of polar ZrO-, Ca- and O-terminated CaZrO3 (011) surfaces were performed. Our calculation results for polar CaZrO3 (011) surfaces are compared ... -
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 Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces
(MDPI, 2022)We present and discuss the results of surface relaxation and rumpling computations for ReO3, WO3, SrTiO3, BaTiO3 and BaZrO3 (001) surfaces employing a hybrid B3LYP or B3PW description of exchange and correlation. In ... -
Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications
(MDPI, 2023)Chalcopyrites are ternary semiconductor compounds with successful applications in photovoltaics. Certain chalcopyrites are well researched, yet others remain understudied despite showing promise. In this study, we use ab ... -
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 Modelling of g-ZnO Deposition on the Si (111) Surface
(MDPI, 2024)Recent studies show that zinc oxide (ZnO) nanostructures have promising potential as an absorbing material. In order to improve the optoelectronic properties of the initial system, this paper considers the process of ... -
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 ... -
Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide
(MDPI, 2024)The vibrational and electronic properties of several basic radiation defects in potassium bromide are computed at the quantum mechanical level using a periodic supercell approach based on hybrid functionals, an all-electron ... -
Ab-Initio Calculations of Oxygen Vacancy in Ga2O3 Crystals
(Sciendo, 2021)Gallium oxide β-Ga2O3 is an important wide-band gap semiconductor. In this study, we have calculated the formation energy and transition levels of oxygen vacancies in β-Ga2O3 crystal using the B3LYP hybrid exchange-correlation ... -
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. ...