Cietvielu fizikas institūts / Institute of Solid State Physics: Recent submissions
Now showing items 401-420 of 652
-
Computer Simulation to Optimize the VFA Alpha Prototype with a Hydraulic Piston Compressor and an Integrated Booster
(Sciendo, 2020)Natural gas, including biomethane, is a sustainable alternative fuel. Widening compressed natural gas applications by now is restricted by weakly developed infrastructure. Hygen Ltd. works on "hydraulic piston"technology ... -
Co-doping with boron and nitrogen impurities in T-carbon
(Elsevier B.V., 2020)Previously, Ren et al. [Chem. Phys. 518, 69–73, 2019] reported the failure of Boron-Nitrogen (B-N) co-doping as inter B-N bond in T-carbon. In present work, a B-N atom pair is introduced in T-carbon as p-n co-dopant to ... -
Atomic, electronic and magnetic structure of an oxygen interstitial in neutron-irradiated Al2O3 single crystals
(Nature Research, 2020)A single radiation-induced superoxide ion O2- has been observed for the first time in metal oxides. This structural defect has been revealed in fast-neutron-irradiated (6.9×1018n/cm2) corundum (α-Al2O3) single crystals ... -
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 ... -
X-ray absorption and Raman spectroscopy studies of tungstates solid solutions ZncNi1-cWO4 (c=0.0-1.0)
(AIP Publishing, 2020)The influence of thermal disorder and static distortions on the local structure in microcrystalline solid solutions of tungstates ZncNi1-cWO4 with c = 0.0–1.0 was investigated using temperature-dependent (10–300 K) x-ray ... -
Topological analysis of chemical bonding in the layered FePSe3 upon pressure-induced phase transitions
(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 ... -
Thermal annealing and transformation of dimer F centers in neutron-irradiated Al2O3 single crystals
(Elsevier B.V., 2021)The precise study of the thermal annealing of the F2-type dimer defects, being under discussion in the literature for a long time and responsible for the number of absorption bands below 4.5 eV, has been performed in ... -
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 ... -
Thermodynamic stability of stoichiometric BiFeO3 : hybrid DFT study
(Royal Society of Chemistry, 2017)BiFeO3 perovskite attracts great attention due to its multiferroic properties and potential use as a parent material for Bi1-xSrxFeO3-δ and Bi1-xSrxFe1-yCoyO3-δ solid solutions in intermediate temperature cathodes of oxide ... -
Thermodynamic stability of non-stoichiometric SrFeO 3-δ : a hybrid DFT study
(Royal Society of Chemistry, 2019)SrFeO3-δ is mixed ionic-electronic conductor with complex magnetic structure which reveals also colossal magnetoresistance effect. This material and its solid solutions are attractive for various spintronic, catalytic and ... -
Theoretical and Experimental Study of (Ba,Sr)TiO 3 Perovskite Solid Solutions and BaTiO 3 /SrTiO 3 Heterostructures
(American Chemical Society, 2019)The results of experimental and theoretical ab initio study of structural and piezoelectric properties of (Ba,Sr)TiO3 perovskite solid solutions are discussed and compared. Experimentally, plate-like (Ba,Sr)TiO3 particles ... -
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra
(Wiley-VCH GmbH, 2020)The infrared (IR) and Raman spectra of eight substitutional carbon defects in silicon are computed at the quantum mechanical level by using a periodic supercell approach based on hybrid functionals, an all electron Gaussian ... -
Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations
(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 ... -
Peculiarities of the diffusion-controlled radiation defect accumulation kinetics under high fluencies
(Elsevier B.V., 2020)Theory is developed for kinetics of the diffusion-controlled radiation defect accumulation in crystalline solids under high fluencies taking into account recently observed correlation between the defect diffusion energy ... -
Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties
(Royal Society of Chemistry, 2019)The vibrational infrared (IR) and Raman spectra of seven substitutional defects in bulk silicon are computed, by using the quantum mechanical CRYSTAL code, the supercell scheme, an all electron Gaussian type basis set and ... -
Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties
(Elsevier B.V., 2019)The vibrational features of eight interstitial nitrogen related defects in silicon have been investigated at the first principles quantum mechanical level by using a periodic supercell approach, a hybrid functionals, an ... -
Manifestation of dipole-induced disorder in self-assembly of ferroelectric and ferromagnetic nanocubes
(Royal Society of Chemistry, 2019)The colloidal processing of nearly monodisperse and highly crystalline single-domain ferroelectric or ferromagnetic nanocubes is a promising route to produce superlattice structures for integration into next-generation ... -
Low temperature structural transformations on the (001) surface of SrTiO 3 single crystals
(American Institute of Physics, 2020)The smooth (001) surfaces of SrTiO3 (STO) single crystals were investigated by the reflection high-energy electron diffraction method in the temperature range from 5.5 to 300 K. The Raman scattering confirmed the high ... -
Kinetics of dimer F2 type center annealing in MgF2 crystals
(Elsevier B.V., 2018)In this paper, we analyzed experimental annealing kinetics of the primary electronic F centers and dimer F2 centers observed in MgF2 at higher radiation doses and temperatures. The developed phenomenological theory takes ...