LiF crystals irradiated with 150MeV Kr ions: Peculiarities of color center creation and thermal annealing

Abstract Color centers in LiF crystals are studied under irradiation at room temperature with 150 MeV Kr ions in the fluence (Φ) range of 1010–1014 ions/cm2 with a beam current density of 10, 50, and 100 nA/cm2, corresponding to flux of 4.46 × 109, 2.23 × 1010 and 4.46 × 1010 ions/(cm2 × s), respectively. At Φ ⩾ 3 × 1012 ions/cm2 besides F and Fn centers also charged F 3 + centers are created. Thermal annealing of irradiated LiF crystals with Φ ⩾ 1013 ions/cm2 at 400 K leads to a decrease of F centers (due to annihilation with H centers) and an enhancement of complex Fn color centers (neutral and charged) due to interaction with thermally activated anion vacancies. Annealing LiF crystals at…

Accumulation of radiation defects and modification of micromechanical properties under MgO crystal irradiation with swift 132Xe ions

This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 and 2019-2020 under grant agreement No. 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. A.A. also acknowledges support via the project GF AP05134257 of Ministry of Education and Science of the Republic of Kazakhstan .

Stabilization of primary mobile radiation defects in MgF2 crystals

Abstract Non-radiative decay of the electronic excitations (excitons) into point defects ( F – H pairs of Frenkel defects) is main radiation damage mechanism in many ionic (halide) solids. Typical time scale of the relaxation of the electronic excitation into a primary, short-lived defect pair is about 1–50 ps with the quantum yield up to 0.2–0.8. However, only a small fraction of these primary defects are spatially separated and survive after transformation into stable, long-lived defects. The survival probability (or stable defect accumulation efficiency) can differ by orders of magnitude, dependent on the material type; e.g. ∼10% in alkali halides with f.c.c. or b.c.c. structure, 0.1% in…

Hydrogen induced metallization of ZnO (11̅00) surface: Ab initio study

Abstract Results of first principles hybrid calculations are presented for hydrogen atoms adsorbed upon non-polar ZnO (1100) surface. The energy of surface atomic relaxation, H adsorption energy, electronic density redistribution and modification of the electronic structure are discussed. It is shown that hydrogen is adsorbed mainly on the surface oxygen ions and forms a strong bonding with them (2.7 eV). Adsorption of hydrogen on the surface zinc ions is energetically unfavorable (− 4.4 eV). It also shown that surface hydrogen atoms are very shallow donors, thus, contributing to the electronic conductivity, and ZnO metallization.

Thermal annealing of radiation damage produced by swift 132Xe ions in MgO single crystals

Abstract The annealing kinetics of the electron-type F+ and F color centers in highly pure MgO single crystals irradiated by 0.23-GeV 132Xe ions with fluences covering three orders of magnitude (Φ = 5 × 1011 –3.3 × 1014 ions/cm2) are studied experimentally via dependence of the optical absorption on preheating temperature. The annealing data are analyzed in terms of the diffusion-controlled bimolecular reactions between F-type centers and complementary interstitial oxygen ions. The behavior of the main kinetic parameters – the migration energies and pre-exponential factors – for different irradiation fluences is discussed and compared with that for other wide-gap binary materials from previ…

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 lzp

Ab-Initio Calculations of Oxygen Vacancy in Ga2O3 Crystals

The research has been funded by the Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan (Grant No. AP08856540). J. Purans and A.I.Popov acknowledge the ERAF project 1.1.1.1/20/A/057 “Functional Ultrawide Bandgap Gallium Oxide and Zinc Gallate Thin Films and Novel Deposition Technologies”. 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 Framework Programme H2020-WIDESPREAD01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2.

Ab initiocalculations of theFcenters in MgF2bulk and on the (001) surface

We present and discuss the results of atomic and electronic structure calculations of the F centers in MgF2 bulk and on the (001) surface. The calculations are based on the B3PW Hartree–Fock and density functional theory hybrid exchange-correlation functional. Most of the electronic density of a missing fluorine ion is localized in the bulk vacancy and a little bit less—in a surface vacancy. It is shown that the electronic F center is a deep donor. The lattice distortion and defect formation energy on the neutral (001) surface and in the bulk are also compared.

About complexity of the 2.16-eV absorption band in MgO crystals irradiated with swift Xe ions

Abstract The precise study of the accumulation and subsequent thermal annealing of the defects responsible for the complex absorption band around 2.16 eV, being under discussion in the literature for a long time, has been performed in highly pure MgO single crystals exposed to 0.23-GeV 132Xe ions with a fluence of Φ = 5 × 1011 − 3.3 × 1014 ions/cm2. Three Gaussian components with the maxima at 2.16, 2.02 and 2.40 eV have been considered as a measure of so-called D1, D2 and D3 defects. Similar to the F and F+ centers, the concentration of these defects increases at high fluences without saturation marks, thus confirming their radiation-induced nature (involvement of novel Frenkel defects). T…

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.

Water interaction with perfect and fluorine-doped Co3O4 (100) surface

Abstract We report the results of theoretical investigations of water adsorption on undoped and fluorine-doped Co3O4 (100) surface by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics. We discuss the effect of fluorine-doping of the Co3O4 (100) surface and calculated oxygen evolution reaction overpotential based on the Gibbs free-energy diagram of undoped and F-doped surfaces.

Vacancy Defects in Ga2O3: First-Principles Calculations of Electronic Structure

This research was funded by the Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan (Grant No. AP08856540) as well as by the Latvian research council via the Latvian National Research Program under the topic ?High-Energy Physics and Accelerator Technologies?, Agreement No: VPP-IZM-CERN-2020/1-0002 for A.I. Popov. In addition, J. Purans is grateful to the ERAF project 1.1.1.1/20/A/057 while A. Platonenko was supported by Latvian Research Council No. LZP-2018/1-0214. The authors thank A. Lushchik and M. Lushchik for many useful discussions. The research was (partly) performed in the Institute of Solid State Physics, University of Latvia ISSP UL. ISSP UL as…

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.

Hydrogen adsorption on the ZnO $(1\bar{1}00)$ surface: ab initio hybrid density functional linear combination of atomic orbitals calculations

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 (1¯ 100) 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 (Eads = 2.7eV) whereas its incorporation into bulk is energetically quite unfavorable. Hydrogen adso…

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.

First‐principles modeling of the H color centers in MgF 2 crystals

MgF2 with a rutile structure is important wide-gap optical material with numerous applications. We present and discuss the results of calculations for basic hole defects – interstitial F atoms (called also the colour H centers). This study is based on the large scale ab initio DFT calculations using hybrid B3PW exchange-correlation functional as implemented into CRYSTAL computer code. The electronic structure, atomic geometry, charge density distribution are calculated and compared with similar defects in CaF2 fluorite. It is shown that the H centers oriented nearly parallel to the (110) axis are energetically more favourable than those oriented along the (001) axis, in agreement with exper…

Color centers and structural damage in LiF induced by 150 MeV Kr ions

Color centers and evolution of structure defects were investigated in LiF crystals irradiated at room temperature with 150 MeV 84Kr ions with a beam current of 10nA/cm2 in the fluence range 1011 - 1014 ions/cm2 at the cyclotron accelerator DC-60 (Astana, Kazakhstan). At the fluence of 1011 ions/cm2, SEM imaging revealed mainly formation of etchable ion tracks. Above this fluence, severe structural modifications in the irradiated layer were observed which include the ion-induced formation of dislocations and grains with nano-scale dimensions. The role of fluence in the concentration of electronic color centers and structural modifications is discussed.

Depth profiles of aggregate centers and nanodefects in LiF crystals irradiated with 34 MeV 84Kr, 56 MeV 40Ar and 12 MeV 12C ions

I. Manika, J. Maniks and R. Zabels acknowledge the national project IMIS2. A. Dauletbekova, A. Akilbekov, M. Zdorovets and A. Seitbayev acknowledge the GF AP05134257of Ministry of Education and Science the Republic of Kazakhstan.

CdTe Nanocrystal Synthesis in SiO 2 /Si Ion‐Track Template: The Study of Electronic and Structural Properties

First principles modeling of Ag adsorption on the LaMnO3 (001) surfaces

Abstract Doping of oxide surfaces with Ag atoms could improve their catalytic properties, e.g. for solid oxide fuel cell and oxygen permeation membrane applications. We present results of the ab initio calculations of Ag adsorption on the LaMnO 3 (LMO) (001) surfaces. The energetically most favorable adsorption sites for low coverage of Ag atoms and monolayer on both MnO 2 - and LaO-terminations have been determined. The electron charge transfer between Ag and substrate and interatomic distances have been analyzed. The Ag atom migration along the MnO 2 surface is ~ 0.5 eV which could lead to a fast clustering of adsorbates at moderate temperatures whereas the adhesion energy of silver monol…

Atomic and electronic structure of hydrogen on ZnO (11̄00) surface: ab initio hybrid calculations

Hydrogen atoms unavoidably incorporated into ZnO during growth of bulk samples and thin films considerably affect their electrical conductivity. The results of first principles hybrid LCAO calculations are discussed for hydrogen atoms in the bulk and on the non-polar ZnO (100) surface. The incorporation energy, the atomic relaxation, the electronic density redistribution and the electronic structure modifications are compared for the surface adsorption and bulk interstitial H positions. It is shown that hydrogen has a strong binding with the surface O ions (2.7 eV) whereas its incorporation into bulk is energetically unfavorable. Surface hydrogen atoms are very shallow donors, thus, contrib…

Ion track template technology for fabrication of CdTe and CdO nanocrystals

Abstract CdTe and CdO nanocrystals were synthesized by chemical deposition into a-SiO2/n-Si ion track template formed by 200 MeV Xe ion irradiation with the fluence of 108 ions/cm2. Depending on the temperature of the solution CdTe + CdO and single-phase CdO with a hexagonal crystal structure were obtained, respectively. The study of the current – voltage characteristics of the obtained structure with the single-phase CdO allows us to estimate the number of grain boundaries and the height of the potential barrier, as well as the n-type conductivity.

Time-resolved luminescence of YAG:Ce and YAGG:Ce ceramics prepared by electron beam assisted synthesis

Abstract The luminescence characteristics of YAG:Ce and YAGG:Ce ceramic phosphors produced by electron beam assisted synthesis have been investigated. The obtained emission and decay kinetics characteristics have been compared with those for commercial phosphors synthesized by conventional methods and showed good qualitative and quantitative correspondence. In our opinion, the used electron-beam-assisted synthesis method could be considered as a perspective production method of high refractory multicomponent oxide ceramics.

Ab initiocalculations of theHcenters in MgF2crystals

MgF2 with rutile structure is important wide-gap optical material with numerous applications. We present and discuss the results of calculations for basic hole defects - interstitial F atoms (called also the colour H centres). This study is based on the large scale ab initio DFT calculations using hybrid B3PW exchange-correlation functional as implemented into CRYSTAL computer code. The electronic structure, atomic geometry, charge density distribution are calculated and discussed.

Luminescence of F2 and F3 + centres in LiF crystals irradiated with 12 MeV 12C ions

Dependences of the nanohardness and photoluminescence of F 2 and F 3 + centers on the depth in LiF crystals irradiated with 12 MeV 12 C ions to fluences 10 10 -10 15 ions/cm 2 were studied using laser scanning confocal microscopy, luminescent spectroscopy, and the nanoindentation method. The nanohardness measurements showed a significant hardening effect at the end of the ion run with the dominant contribution of defects formed by the mechanism of elastic collisions. The observed attenuation of the luminescence intensity at high fluences is associated with the intense nucleation of dislocations as traps for aggregate color centers.