Thermal stability of color centers in LiF crystals: dependence on radiation type and dose

Accumulation of radiation defects at irradiation is the complex result of consecutive and mutually independent events: formation of primary pair, spatial separation of its components and their transformation into stable ones under experimental conditions [1]..

Thermal stability of color centers in LiF crystals: dependence on radiation type and dose

Accumulation of radiation defects at irradiation is the complex result of consecutive and mutually independent events: formation of primary pair, spatial separation of its components and their transformation into stable ones under experimental conditions [1]..

Transition levels of acceptor impurities in ZnO crystals by DFT-LCAO calculations

This research was partly supported by the Kazakhstan Science Project № AP05134367«Synthesis of nanocrystals in track templates of SiO2/Si for sensory, nano-and optoelectronic applications» and Latvian Super Cluster (LASC), installed in the Institute of Solid State Physics (ISSP) of the University of Latvia. Authors are indebted to D. Gryaznov, A. Popov and A. Dauletbekova for stimulating discussions.Large scale ab-initio calculations are carried out to study the charge state transition levels of nitrogen and phosphorus impurity defects in zinc oxide crystals using the DFT-LCAO approximation as implemented into the CRYSTAL computer code. It is shown that at a high concentration of defects (close location of defects) their formation energy is underestimated due to a significant delocalization of the charge within the supercell. After inclusion the energy offset correction and defect-defective interaction, the formation energy is improved, in a comparison with that calculated in a large supercell. The optical transition levels obtained by a direct calculation confirm the experimental observation: nitrogen and phosphorus impurities are deep acceptor centers with large formation energy in a charged state and, therefore, cannot serve as the effective source of hole charge. The obtained results are in good agreement with the previous theoretical work, in which other calculation methods were used, and are capable of qualitatively describing the energy characteristics of the charged defects.University of Latvia; Institute of Solid State Physics, Chinese Academy of Sciences; 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

Ab initio calculations of pure and Co+2-doped MgF2 crystals

This research was partly supported by the Kazakhstan Science Project № AP05134367«Synthesis of nanocrystals in track templates of SiO2/Si for sensory, nano- and optoelectronic applications», as well as by Latvian Research Council project lzp-2018/1-0214. Calculations were performed on Super Cluster (LASC) in the Institute of Solid State Physics (ISSP) of the University of Latvia. Authors are indebted to S. Piskunov for stimulating discussions.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 state. In particular, the role of exact non-local exchange is emphasized for a proper reproduction of not only the band gap but also other MgF2 bulk properties. It allows us for reliable estimate of the dopant energy levels position in the band gap, and its comparison with the experimental data. Thus, the present ab initio calculations and experiment data demonstrate that the Co+2 ground state level lies at ≈2 eV above the valence band top.Kazakhstan Science Project № AP05134367; Latvian Council of Science project lzp-2018/1-0214; 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

Ion track template technique for fabrication of ZnSe2O5 nanocrystals

The work was performed under the grant of the Ministry of Education and Science of the Republic of Kazakhstan AP05134367 and Latvian grant lzpZnSe2O5 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 parameters determined by the X-ray diffraction and calculated by the CRYSTAL computer program package are very close to each other. It was shown that ZnSe2O5 has a direct band gap of 2.8 eV at the Γ-point. In addition, the calculated charge distribution and chemical bonds show that the crystal has an ion-covalent nature. The photoluminescence excited by photons at 300 nm has a low intensity arising mainly due to zinc and oxygen vacancies.Ministry of Education and Science of the Republic of Kazakhstan AP05134367; 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

ITO Thin Films for Low-Resistance Gas Sensors

This research was funded by the Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan (Grant No. AP08856540). The research was carried out with the support of a grant under the Decree of the Government of the Russian Federation No. 220 of 9 April 2010 (Agreement No. 075-15-2022-1132 of 1 July 2022). In addition, this research was partly performed at the Institute of Solid State Physics, University of Latvia (ISSP UL). ISSP UL, as the Centre of Excellence, has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD01-2016-2017-Teaming Phase2 under Grant Agreement No. 739508, project CAMART2.Indium tin oxide thin films were deposited by magnetron sputtering on ceramic aluminum nitride substrates and were annealed at temperatures of 500 °C and 600 °C. The structural, optical, electrically conductive and gas-sensitive properties of indium tin oxide thin films were studied. The possibility of developing sensors with low nominal resistance and relatively high sensitivity to gases was shown. The resistance of indium tin oxide thin films annealed at 500 °C in pure dry air did not exceed 350 Ohms and dropped by about 2 times when increasing the annealing temperature to 100 °C. Indium tin oxide thin films annealed at 500 °C were characterized by high sensitivity to gases. The maximum responses to 2000 ppm hydrogen, 1000 ppm ammonia and 100 ppm nitrogen dioxide for these films were 2.21 arbitrary units, 2.39 arbitrary units and 2.14 arbitrary units at operating temperatures of 400 °C, 350 °C and 350 °C, respectively. These films were characterized by short response and recovery times. The drift of indium tin oxide thin-film gas-sensitive characteristics during cyclic exposure to reducing gases did not exceed 1%. A qualitative model of the sensory effect is proposed. © 2022 by the authors. --//-- Published under the CC BY 4.0 license.Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan (Grant No. AP08856540); ISSP UL, as the Centre of Excellence, has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD01-2016-2017-Teaming Phase2 under Grant Agreement No. 739508, project CAMART2

THE INTERPARTICLE POTENTIALS OF HELIUM IN UO2 AND PUO2 AT HIGH INTERACTION ENERGIES

The known potentials of interaction of helium atoms with oxygen, uranium and plutonium ions in the crystals of the oxide nuclear fuel are studied with respect to their use in the simulation of high-energy processes such as the collision cascades. The energies of migration of helium obtained with these potentials are compared to the experimental data.Исследование выполнено при финансовой поддержке РФФИ в рамках научного проекта №16-52-48008 ИНД_оми

THE INTERACTION OF XENON CLUSTERS WITH THE COLLISION CASCADES IN UO2 AND PUO2 CRYSTALS

The interaction of xenon clusters with the collision cascades in the crystals of oxide nuclear fuel (UO2 and PuO2) is investigated using the molecular dynamics simulation and the approximation of the pair interaction potentials. The potentials valid in the range of high collision energies are suggested. The influence of the collision cascades on the structure of the xenon clusters is analyzed.Исследование выполнено при финансовой поддержке РФФИ в рамках научного проекта №16-52-48008 ИНД_оми

DFT modelling of oxygen adsorption on the Ag-doped LaMnO3 (001) surface

This study was partly financed by the State Education Development Agency of the Republic of Latvia via the Latvian State Scholarship (A.A.) and Latvia-Ukraine Project (Grant LV-UA/2018/2 to E.K.). The work of T.I. is performed under the state assignment of IGM SB RAS. Also, this research was partly supported by the Ministry of Education and Science of the Republic of Kazakhstan in the framework of the scientific and technology Program BR05236795 ‘‘Development of Hydrogen Energy Technologies in the Republic of Kazakhstan’’. The authors thank M. Sokolov for technical assistance and valuable suggestions.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 adsorption energies, electron charge redistribution, and interatomic distances for the doped and undoped surfaces. Adsorption of Ag on the MnO2-terminated surface increases the adsorption energy for both atomic and molecular oxygen. This increases the oxygen surface concentrations and could improve the cathode efficiency of fuel cells. The opposite effect takes place at the LaO-terminated surface. Due to the large adsorption energies, adsorbed oxygen atoms are immobile and the oxygen reduction reaction rate is controlled by the concentration and mobility of oxygen vacancies.State Education Development Agency of the Republic of Latvia via the Latvian State Scholarship (A.A.) and Latvia-Ukraine Project (Grant LV-UA/2018/2 to E.K.); Ministry of Education and Science of the Republic of Kazakhstan in the framework of the scientific and technology Program BR05236795; 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

This content has been downloaded from IOPscience. Please scroll down to see the full text. Hydrogen adsorption on the ZnO surface: ab initio hybrid density functional linear combination of atomic orbitals calculations Hydrogen adsorption on the ZnO ( ) su

Abstract Hydrogen atoms unavoidably presented in ZnO samples or thin films during their synthesis considerably affect electrical conductivity. Results of first principles hybrid functional linear combination of atomic orbitals calculations are discussed for hydrogen atoms incorporated in bulk or adsorbed upon non-polar ZnO (1100) surfaces. The energy of H incorporation, atomic relaxation, electronic density redistribution and modification of the electronic structure are compared for both surface adsorption and bulk absorption. It is shown that hydrogen forms a strong bonding with the surface O ions (E ads = 2.7 eV) whereas its incorporation into bulk is energetically quite unfavorable. Hydrogen adsorption reduces the surface energy. Surface hydrogen atoms are very shallow donors, thus contributing to the electronic conductivity and ZnO metallization