Modifications of high harmonic spectra by ion resonant transitions

High-order harmonic generation is considered in a system consisting of an ion with an internal degree of freedom plus an outer electron. The theoretical treatment is both quantum-mechanical and classical. The emphasis is on the core resonance effects, which can significantly modify the harmonic spectra, with appearance of anomalous peaks. Under some assumptions, the spectral amplitude of the resonant harmonic of the system dipole moment can be obtained by evaluation of such amplitude within a single-electron approximation and multiplication of the result by a correcting factor. The latter depends on the polarizability of the ion and of a free electron at the harmonic frequency. Copyright \ua9 1996 by MAHK Hayka/Interperiodica Publishing

Analysis of Implementation Results of the Distributed Access Control System

This paper attempts to create software and hardware complex that can work autonomously and designed to simplify the organization of scientific conferences. The goal of developing a complex is to give an opportunity to attendees of the conference to register to conference sections using radio frequency identification (RFID) tags and collect statistics of sections attendance in real time. The paper describes the development process of the complex, problems that encounters during the development process and ways to fix it

Ab initio simulations on charged interstitial oxygen migration in corundum

We have performed this work within the framework of the EUROfusion Consortium receiving funding from the European grant agreement 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Authors thank R. Vila, A.I. Popov, A. Luchshik and R.A. Evarestov for fruitful discussions. To carry out large-scale calculations, we have used the HPC supercomputer at Stuttgart University (Germany)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 crystals. The most energetically favorable configuration for charged Oi− anion is formation of pseudo-dumbbell (split interstitial) with a regular Oreg ion. For charged interstitial oxygen migration, the energy barrier turns out to be ∼0.8–1.0 eV. This is considerably smaller than that for a neutral interstitial atoms (1.3 eV), in agreement with experimental data.EUROfusion Consortium receiving funding from the European grant agreement 633053; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART

Water Splitting on Multifaceted SrTiO3 Nanocrystals: Calculations of Raman Vibrational Spectrum

The financial support of M-ERA.net SunToChem project is greatly acknowledged by L.L.R. and Y.A.M. This paper is partly based upon COST (European Cooperation in Science and Technology) Action 18234 Short Term Scientific Mission. The support is greatly acknowledged by E.K. and V.K. The Institute of Solid State Physics, University of Latvia (Latvia) as the Centre of Excellence has received funding from the European Union’s Horizon 2020 Frame-work Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2. The computer resources were provided by the Stuttgart Supercomputing Center (HLRS project DEFTD 12939) and Latvian Super Cluster (LASC).Various photocatalysts are being currently studied with the aim of increasing the photocatalytic efficiency of water splitting for production of hydrogen as a fuel and oxygen as a medical gas. A noticeable increase of hydrogen production was found recently experimentally on the anisotropic faces (facets) of strontium titanate (SrTiO3, STO) nanoparticles. In order to identify optimal sites for water splitting, the first principles calculations of the Raman vibrational spectrum of the bulk and stepped (facet) surface of a thin STO film with adsorbed water derivatives were performed. According to our calculations, the Raman spectrum of a stepped STO surface differs from the bulk spectrum, which agrees with the experimental data. The characteristic vibrational frequencies for the chemisorption of water derivatives on the surface were identified. Moreover, it is also possible to distinguish between differently adsorbed hydrogen atoms of a split water molecule. Our approach helps to select the most efficient (size and shape) perovskite nanoparticles for efficient hydrogen/oxygen photocatalytic production. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.M-ERA.net SunToChem project; COST Action 18234 Short Term Scientific Mission; LRS project DEFTD 12939; the Institute of Solid State Physics, University of Latvia as the Centre of Excellence has received funding from the European Union’s Horizon 2020 Frame-work Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2

Основные направления оптимизации налоговой нагрузки предприятия

В статье рассмотрены основные направления и инструменты оптимизации налоговой нагрузки предприятия. На примере ООО «Комфорт-Бизнес» проанализирована налоговая нагрузка и рассчитан экономический эффект при переходе на упрощенную систему налогообложения

Time-dependent density functional theory: Past, present, and future

Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope, and yields predictions for many more properties. We discuss some of the challenges involved in making accurate predictions for these properties.Comment: 12 pages, 4 figure

Vibrational analysis of paraelectric–ferroelectric transition of linbo3: An ab-initio quantum mechanical treatment

The phase transitions between paraelectric (PE) and ferroelectric (FE) isomorph phases of LiNbO3 have been investigated quantum mechanically by using a Gaussian-type basis set, the B3LYP hybrid functional and the CRYSTAL17 code. The structural, electronic and vibrational properties of the two phases are analyzed. The vibrational frequencies evaluated at the Γ point indicate that the paraelectric phase is unstable, with a complex saddle point with four negative eigenvalues. The energy scan of the A2u mode at −215 cm−1 (i215) shows a dumbbell potential with two symmetric minima. The isotopic substitution, performed on the Li and Nb atoms, allows interpretation of the nontrivial mechanism of the phase transition. The ferroelectric phase is more stable than the paraelectric one by 0.32 eV

Modeling of the Lattice Dynamics in Strontium Titanate Films of Various Thicknesses: Raman Scattering Studies

This paper is partly based upon COST (European Cooperation in Science and Technology) Action 18234 (E.A.K., M.S., and V.K.) and financially supported by FLAG-ERA JTC project To2Dox (Y.A.M). The Institute of Solid State Physics, University of Latvia (Latvia), as the Centre of Excellence has received funding from the European Union’s Horizon 2020 Frame-work Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2. The computer resources were provided by the High-Performance Computing Centre Stuttgart (HLRS project DEFTD 12939). In addition, the research of V.K. and A.P. was partly supported by the RADON project (GA 872494) within the H2020-MSCA-RISE-2019 call.While the bulk strontium titanate (STO) crystal characteristics are relatively well known, ultrathin perovskites’ nanostructure, chemical composition, and crystallinity are quite complex and challenging to understand in detail. In our study, the DFT methods were used for modelling the Raman spectra of the STO bulk (space group I4/mcm) and 5–21-layer thin films (layer group p4/mbm) in tetragonal phase with different thicknesses ranging from ~0.8 to 3.9 nm. Our calculations revealed features in the Raman spectra of the films that were absent in the bulk spectra. Out of the seven Raman-active modes associated with bulk STO, the frequencies of five modes (2Eg, A1g, B2g, and B1g) decreased as the film thickness increased, while the low-frequency B2g and higher-frequency Eg modes frequencies increased. The modes in the films exhibited vibrations with different amplitudes in the central or surface parts of the films compared to the bulk, resulting in frequency shifts. Some peaks related to bulk vibrations were too weak (compared to the new modes related to films) to distinguish in the Raman spectra. However, as the film thickness increased, the Raman modes approached the frequencies of the bulk, and their intensities became higher, making them more noticeable in the Raman spectrum. Our results could help to explain inconsistencies in the experimental data for thin STO films, providing insights into the behavior of Raman modes and their relationship with film thickness. © 2023 by the authors. --//-- Krasnenko V., Platonenko A., Liivand A., Rusevich L.L., Mastrikov Y.A., Zvejnieks G., Sokolov M., Kotomin E.A.; Modeling of the Lattice Dynamics in Strontium Titanate Films of Various Thicknesses: Raman Scattering Studies; (2023) Materials, 16 (18), art. no. 6207; DOI: 10.3390/ma16186207; https://www.scopus.com/inward/record.uri?eid=2-s2.0-85172725318&doi=10.3390%2fma16186207&partnerID=40&md5=32f343f9cb8da145c6647566cb534c32. Published under the CC BY 4.0 license.COST Action 18234 and FLAG-ERA JTC project To2Dox. The Institute of Solid State Physics, University of Latvia (Latvia), as the Centre of Excellence has received funding from the European Union’s Horizon 2020 Frame-work Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2. HLRS project DEFTD 12939. RADON project (GA 872494) within the H2020-MSCA-RISE-2019 call