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Āru vārdi 17. gadsimta beigu Vidzemes kartēs. Sāvienas (Sawensee) un Aburtu (Lüggen) muižas piemērs
(LU Latviešu valodas institūts, 2020)Vidzeme, one of the cultural and historical regions of Latvia, became a part of the kingdom of Sweden during the 17th century. Subsequently, Swedish cartographers mapped the estates of Vidzeme and then compiled maps of ... -
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 ... -
Kinetics of the electronic center annealing in Al2O3 crystals
(Elsevier B.V., 2018)The experimental annealing kinetics of the primary electronic F, F+ centers and dimer F2 centers observed in Al2O3 produced under neutron irradiation were carefully analyzed. The developed theory takes into account the ... -
Ion track template technique for fabrication of ZnSe2O5 nanocrystals
(Elsevier B.V., 2020)ZnSe2O5 nanocrystals with an orthorhombic structure were synthesized by electrochemical deposition into a-SiO2/n-Si ion track template formed by 200 MeV Xe ion irradiation with the fluence of 107 ions/cm2. The lattice ... -
Interface-induced enhancement of piezoelectricity in the (SrTiO 3 ) m /(BaTiO 3 ) M−m superlattice for energy harvesting applications
(Royal Society of Chemistry, 2019)We present the results of a detailed first principles study of the piezoelectric properties of the (SrTiO3)m/(BaTiO3)M−m heterostructure using the 3D STOm/BTOM−m superlattice model. The atomic basis set, hybrid functionals ... -
Hybrid density functional calculations of hyperfine coupling tensor for hole-type defects in MgAl2O4
(Elsevier B.V., 2020)We have performed the density functional calculations (DFT) on the hole-type defects (V-centres) in magnesium aluminate spinel (MgAl2O4) following the results of recent paramagnetic resonance measurements (EPR) in Nucl. ... -
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 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 ...
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