2017

 

I. 33rd ISSP Conference (Riga, Latvia, February 2017).

1. A. Chesnokov, D. Gryaznov, R.A. Evarestov, and E.A. Kotomin, "Use of site symmetry in supercell model of defective CeO2". Abstract: p. 32.

2. A. Platonenko, D. Bocharov, S. Piskunov, and Yu.F. Zhukovskii, "Ab initio study on magnetic Fe-Pt nanoparticles thermodynamics and carbon adsorption upon them". Abstract: p. 33.

3. E. Elsts, A. Antuzevics, U. Rogulis, Ya. Zhydachevskii, S. Ubizskii, D. Sugak, and A.I. Popov, "Defect centres in YAlO3:Mn". Abstract: p. 39.

4. O. Lisovski, S. Piskunov, Yu.F.  Zhukovskii, D. Bocharov, S. Kenmoe, and E. Spohr, "Modeling a TiO2 nanotubular surface within formalism of a constrained 2D structure". Abstract: p. 60.

5. A. Gopejenko, Yu.F. Zhukovskii, P.V. Vladimirov, E.A. Kotomin, Yu.A. Mastrikov, V.A. Borodin, and A. Möslang, "A comparative analysis of Y and Ti pairwise interactions in fcc Fe lattice: the first principle calculations". Abstract: p. 61.

6. A. Platonenko, Yu.F. Zhukovskii, D. Gryaznov, and E.A. Kotomin, "Ab initio study on properties and mobility of oxygen interstitials in corundum". Abstract: p. 62.

7. D. Bocharov, J. Rafalskij, P. Žguns, S. Piskunov, A. Kuzmin, J. Purans, A. Kalinko, M. Krack, F. Rocca, S.Ali, and R.A. Evarestov. "Quantum chemistry and molecular dynamics studies of ScF3". Abstract: p. 63.

8. J. Kleperis, G. Kucinskis, J. Hodakovska, G. Bajars, G. Vaivars, Yu. Zhukovskii, and Team from ISSP UL is included in H2020 project proposal, “CO2-based electro-synthesis of ethylene oxide – CO2EXIDE”. Abstract: p. 79.

II. 14th Symposium on Fuel Cell and Battery Modeling and Validation (ModVal-14, Karlsruhe, Germany, March 2017).

9. D. Gryaznov, R. Merkle, E. A. Kotomin, and J. Maier, "First principles calculations of perovskite cathode materials for protonic ceramic fuel cells". Abstract: p.32.

10. E.A. Kotomin, M. Kuklja, Yu. Mastrikov, R. Merkle, and J. Maier, "Large scale first principles modeling of non-stoichiometric complex perovskites for fuel cell applications". Abstract: p.42.

III. DESY Research Course 2017: Nanoscience at modern X-ray sources (Hamburg, Germany, March 2017).

11. D. Bocharov, M. Krack, and A. Kuzmin, "Interpretation of EXAFS spectra using molecular dynamics from first principles". Abstract: p. 17.

IV. 51st Russian School on Condensed State Physics (St. Petersburg, Russia, March 2017).

12. D. Bocharov, J. Rafalskij, M. Krack, A. Kuzmin, and J. Purans, "Description of negative thermal expansion effect in scandium trifluoride using molecular dynamics from first principles". Abstract: p. 183.

V. Fourth Annual Conference on Optical Nanospectroscopy (Lisbon, Portugal, March 2017).

13. A.I. Popov, E. Elsts, N. Mironova-Ulmane, A. Kareiva, S. Šakirzanovas, L. Mikoliunaite, G. Niaura, A. Katelnikovas, M. Misevičius, "Comparative study of the irradiated and thermochemically reduced Y3Al5O12 and Gd3Ga5O12 crystals".

VI. MATERIAIS 2017 (Aveiro, Portugal, April 2017).

14. E.A. Kotomin, V.N. Kuzovkov, and A.I. Popov, "Comparative analysis of the diffusion-controlled thermal annealing of radiation defects in simple oxides and piezoelectric PLZT ceramics". Abstract: p. 170.

VII. Functional Materials and Nanotechnologies 2017 – FM&NT2017 (Tartu, Estonia, April 2017).

15. E.A. Kotomin, M. Arrigoni, T.S. Bjørheim, and J. Maier, “First principles calculations of defects in thin perovskite films”. Abstract: OR‐6.

16. Yu.F. Zhukovskii, S. Piskunov, E. Spohr, and P.N. D‘yachkov, “Photocatalytic suitability of doped 1D nanostructures of transition metal oxides: first principles modelling”. Abstract: OR-21.

17. D. Gryaznov, R. Merkle, E.A. Kotomin, and J. Maier, “First principles calculations of perovskite materials for energy applications”. Abstract: OR-29.

18. G. Zvejnieks, A. Anspoks, E.A. Kotomin, and V.N. Kuzovkov, “Kinetic Monte-Carlo simulations of oxide nanocluster formation and growth in ODS steels”. Abstract: P-1.

19. A. Platonenko, D. Gryaznov, R.A. Evarestov, Yu.F. Zhukovskii, and E.A. Kotomin, “Ab initio simulations on properties of O intersitials in alfa‐Al2O3”. Abstract: P-19.

20. L. Rusevich, G. Zvejnieks, and E.A. Kotomin, “First principles calculations of complex perovskite piezoelectrics”. Abstract: P-48.

21. A. Platonenko, S. Piskunov, D. Bocharov, Yu.F. Zhukovskii, and R.A. Evarestov, “Ab initio simulations on magnetic Fe‐Pt nanoparticles and carbon adsorption upon them”. Abstract: P-75.

22. A. Chesnokovs, D. Gryaznov, R.A. Evarestov, and E.A. Kotomin, “First principles calculations of defective CeO2: use of site symmetry in a supercell model”. Abstract: P-76.

23. E.A. Kotomin, A.I. Popov, V.N. Kuzovkov, A. Moskina, A. Lushchik, E. Shablonin, and E. Vasil’chenko, “Theoretical analysis of the F center thermal annealing in neutron‐ and heavy‐ion irradiated Al2O3”. Abstract: P-88.

24. A. Gopejenko, Yu.A. Mastrikov, Yu.F. Zhukovskii, E.A. Kotomin, P.V. Vladimirov, V.A. Borodin, and A. Möslang, “Ab initio modelling of pair‐wise interactions of Ti solute with Y and O impurities and VFe vacancies in alfa‐ and gamma‐Fe lattices”. Abstract: P-109.

VIII. 15th International Conference "Information Technologies and Management", IT&M'2017 (Riga, Latvia, April 2017).

25. Yu.N. Shunin, V.I. Gopeyenko, S. Bellucci, T. Lobanova-Shunina, and N. Burlutskaya,“Heat conductivity process modelling in one-dimensional atomic chains”. Abstract: p. 9.

26. A. Gopejenko, Yu.F. Zhukovskii, P.V. Vladimirov, E.A. Kotomin, Yu.A. Mastrikov, V.A. Borodin, and A. Möslang, “Ab initio calculations of Ti pair-wise interactions inside fcc-Fe lattice”. Abstract: p. 13.

27. O. Lisovski, S. Piskunov, Yu.F. Zhukovskii, D. Bocharov, S. Kenmoe, and E. Spohr, “Modelling a TiO2 nanotubular surface within formalism of a constrained 2D structure”. Abstract: p. 14-15.

IX. 16th International Conference on Plasma-facing Materials and Components (Düsseldorf, Germany, May 2017).

28. E.A. Kotomin, A.I. Popov, Yu.F. Zhukovskii, A. Platonenko, S. Piskunov, V.N. Kuzovkov, A.Ch. Lushchik, and R. Vila, “Atomistic simulations of radiation damage and defect recombination kinetics in neutron irradiated sapphire”. Abstract: P1-61.

X. 231st Electrochemical Society Meeting (New Orleans, USA, May 2017).

29. E.A. Kotomin, R. Merkle, Yu.A. Mastrikov, M.M. Kuklja, and J. Maier, “The effect of cathode surface termination on oxygen reduction reaction rate”. Abstract: p. 145.

XI. International Conference NANOMEETING-2017 (Minsk, Belarus, May-June 2017).

30. Yu.N. Shunin, D. Fink, A.E. Kiv, A. Mansharipova, R. Muhamediyev, Yu.F. Zhukovskii, T. Lobanova-Shunina, N. Burlutskaya, V.I. Gopeyenko, and S. Bellucci, "Modelling of real-time physical and bio-nanosensors for medical applications and ecological monitoring". Abstract: O-13.

XII. 22nd International Conference "Mathematical Modelling and Analysis" (Druskininkai, Lithuania, May-June 2017).

31. O. Dumbrajs, "Generalized gyrotron multimode time-dependent gyrotron equations". Abstract: S4-2.

XIII. 21st International Conference on Solid State Ionics (Padua, Italy, June 2017).

32. D. Gryaznov, R. Merkle, E.A. Kotomin, and J. Maier, „First principles calculations of perovskite cathode materials  for protonic ceramic fuel cells”. Abstract: I-8-8-P.

33. T.S. Bjørheim, E.A. Kotomin, and J.Maier, “Defect segregation and space-charge effects at oxide surfaces”. Abstract: IV-3-18-I.

34. E. A. Kotomin, M. Arrigoni, T.S. Bjørheim, and J. Maier, „First principles thermodynamics of oxygen vacancies in ultrathin perovskite films“. Abstract: IV-4-1-P.

35. E. A. Kotomin, M. Arrigoni, T.S. Bjørheim,  D. Gryaznov, and J. Maier, „First principles calculations of oxygen vacancies in the bulk and on surface of perovskites: a key role of phonon contribution in defect thermodynamics”. Abstract: IV-4-9-I.

XIV. 13th International Conference on Diffusion in Solids and Liquids - DSL2017 (Vienna, Austria, June 2017).

36. V.N. Kuzovkov, E.A. Kotomin, and A.I. Popov, "Anomalous kinetics of diffusion-controlled defect recombination in irradiated oxide crystals". Abstract: P-14.

XV. 19th International Conference on Radiation Effects in Insulators - REI 19 (Versailles, France, July 2017).

37. V.N. Kuzovkov, E.A. Kotomin, and A.I. Popov, “Kinetics of dimer F2-type center annealing in ionic solids”. Abstract: p. 68.

38. E. Polisadova, V. Vaganov, D. Valiev, T. Han, C. Zhang, V. Oleshko, and A.I. Popov, “Time-resolved spectroscopy of YAG and YAG:Ce phosphors under e-beam excitation”. Abstract: p.87.

39. A.I. Popov, V.N. Kuzovkov, A.Ch. Lushchik, and E.A. Kotomin, “Thermal annealing of F-type color centers in irradiated oxides: A critical analysis of experimental and theoretical results“. Abstract: p. 89.

40. E.A. Kotomin, V.N. Kuzovkov, A.I. Popov, J. Maier, and R. Vila, „Anomalous kinetics of diffusion-controlled F center annealing  in neutron irradiated sapphire”. Abstract: p. 153.

41. I. Karbovnyk, H. Klym, A.I. Popov, “Uptake of 226Ra radiation by micro- and nanocomposites: effect on optical and dielectric properties”. Abstract, p.210.

42. H. Klym, O. Shpotyuk, A. Ingram, L. Calvez, A.I. Popov, “Defect-related optical properties of gamma-irradiated chalcogenide glasses”. Abstract: p. 215.

43. Yu.A. Mastrikov, P.V. Vladimirov, V.A. Borodin, S. Koch, A.Gopejenko, Yu.F. Zhukovskii, E.A. Kotomin, and A.Möslang, „Ab initio modeling of the Y, O solute interaction in iron matrix”. Abstract: p. 218.

44. A. Platonenko, D. Gryaznov, Yu.F. Zhukovskii, S. Piskunov, and E.A. Kotomin, „Ab initio simulations of interstitial oxygen migration in corundum crystals“. Abstract: p. 219.

45. A.I. Popov, T. Kärner, N. Mironova-Ulmane, A.Ch. Lushchik, V.N. Kuzovkov, and E.A. Kotomin, „Comparative analysis and theoretical modeling of the annealing of EPR and optical absorption in neutron-irradiated MgO single crystal“. Abstract: p. 240.

46. A. Sarakovskis, and A.I. Popov, „Upconversion luminescence processes in rare earth doped fluorides and transparent oxyfluoride ceramics”. Abstract: p. 272.

47. A. Lushchik, E. Feldbach, T. Kärner, R. Pareja, A.I. Popov, E. Shablonin, V. Seeman, E. Vasil’chenko, „Creation and annealing of structural defects in particle irradiated MgAl2O4 single crystals and ceramics“. Abstract: p. 279.

XVI. COST-to-be Fall Meeting “Towards Oxide-based Electronics” (Riga, Latvia, September 2017).

48. R.I. Eglitis, “First principles calculations of ABO3 perovskite (001), (011) and (111) surfaces, interfaces and defects therein”. Abstract: p. 34.

49. D.-C. Yang, R. Jia, Y. Wang, C.-P. Kong, J. Wang, Y. Ma, R.I. Eglitis, and H.-X. Zhang, “Novel carbon nanotubes rolled from 6,6,12-graphyne: Double Dirac points in 1D material”. Abstract: p. 50.

50. R.I. Eglitis, S. Piskunov, and Yu.F. Zhukovskii, “First principles calculations of PbTiO3/SrTiO3 (001) heterostructures”. Abstract: p. 51.

51. R.I. Eglitis, M. Sokolov, S. Piskunov, and Yu.F. Zhukovskii,” Ab initio calculations of BaTiO3 bulk and BaO-terminated (001) surface F-centers”. Abstract: p. 53.

52. N. Mironova-Ulmane, V. Skvortsova, A. Lushchik, A.I. Popov, and J. Purans, “Influence of 3d ions on radiation damage of MgAl2O4”. Abstract: p. 58.

53. A.I. Popov, I. Kudryavtseva, E. Feldbach, J. Zimmermann, E. Aleksanyan, J. Purans, and A. Lushchik, "TSL and Cathodoluminescent studies of ScF3 single crystals at 80–300K". Abstract: p. 64.

54. Yu.F. Zhukovskii, S. Piskunov, and R.A. Evarestov, “Morphology and properties of 1D transition metal oxide nanostructures: First principles simulations”. Abstract: p. 74.

XVII. E-MRS 2016 Fall Meeting (Warsaw, Poland, September 2017).

55. D. Bocharov, O. Lisovski, S. Kenmoe, S. Piskunov, Yu.F. Zhukovskii, and E. Spohr, “Simulation of water adsorption on TiO2 nanotubes: simplification of calculations based on formalism of constrained 2D structures”. Abstracts: A, p. 44.

56. R.I. Eglitis and A.I. Popov, “Ab initio calculations of the optical properties and polar (001) surfaces of YAlO3”. Abstracts: E, p. 119-1.

57. V.N. Kuzovkov, E.A. Kotomin, and A.I. Popov, “Kinetics of dimer F2-type center annealing in ionic solids”. Abstracts: E, p. 119-2.

58. Yu.A. Mastrikov, P.V. Vladimirov, V.A. Borodin, S. Koch, A. Gopejenko, Yu.F. Zhukovskii, E.A. Kotomin, and A. Möslang, “Ab initio modelling of the Y,O solute interaction in iron matrix”. Abstracts: E, p. 119-3.

59. A.I. Popov, I. Kudryavtseva, E. Feldbach, J. Zimmermann, E. Aleksanyan, J. Purans, and A.Ch. Lushchik, “Cathodoluminescence and TSL study of ScF3 single crystals at 80-300 K”. Abstracts: E, p. 119-4.

60. E.A. Kotomin, A.I. Popov, V.N. Kuzovkov, E. Shablonin, and A.Ch. Lushchik, “Theoretical analysis of the F center thermal annealing in heavy-ion irradiated Al2O3”. Abstracts: E, p. 120-1.

61. N. Mironova-Ulmane, V. Churmanov, D. Ivanov, V. Ivanov, A.I. Popov, V. Skvortsova, and J. Purans, “Radiation resistance of MgAl2O4 spinels: effect of 3d ions on damage response”. Abstracts: E, p. 120-2.

62. A. Platonenko, D. Gryaznov, Yu.F. Zhukovskii, and E.A. Kotomin, “Ab initio simulations on properties and mobility of interstitial oxygen in corundum”. Abstracts: E, p. 120-3.

63. A. Usseinov, D. Gryaznov, F. Abuova, A. Akilbekov, A. Dauletbekova, and A.I. Popov, “Ab initio study of optical properties for Co-doped MgF2”. Abstracts: E, p. 120-4.

64. G. Zvejnieks, A. Anspoks, E.A. Kotomin, and V.N. Kuzovkov. “Kinetic Monte Carlo modeling of Y2O3 nanoparticle formation in radiation resistant matrices”. Abstracts: E, p. 120-5.

65. E.A. Kotomin, V.N. Kuzovkov, A.I. Popov, J. Maier, and R. Vila, “Kinetics of diffusion-controlled F-center annealing in binary oxide materials”. Abstracts: E, p. 122-1.

66. A.I. Popov, V.N. Kuzovkov, A.Ch. Lushchik, and E.A. Kotomin, “F-type center thermal annealing in irradiated and thermochemically reduced binary complex oxides”. Abstracts: E, p. 122-2.

67. A. Antuzevics, J. Gabrusenoks, E. Elsts, U. Rogulis, Ya. Zhydachevskii, S. Ubizskii, D. Sugak, and A.I. Popov, “Luminescence and defect centers in YAlO3:Mn”. Abstracts: E, p. 123-1.

68. D. Bocharov, M. Krack, A. Kuzmin, and J. Purans, „Simulation of pure and chromia-doped uranium dioxide using molecular dynamics and density functional theory“. Abstracts: E, p.123-2.

69. V. Savchyn, C. Balasubramanian, I. Karbovnyk, O.I. Aksimentyeva, H. Klym, E. Elsts, A.T. Akilbekov, A. Dauletbekova, and A.I. Popov, “Cathodoluminescence studies of nanostructured AlN, AlN/CsI nanotube-scintillator and AlN nanotube/polymer composites”. Abstracts: E, p.123-3.

70. I. Karbovnyk, I. Bolesta, S. Velgosh, R. Lys, H. Klym, and A.I. Popov, “Spectroscopy study of defects and impurities in CdI2 crystals”. Abstracts: E, p. 124-1.

71. H. Klym, A. Ingram, O. Shpotyuk, L. Calvez, I. Karbovnyk, and A.I. Popov, “Srudy of defect-related entities in GeS2-Ga2S3 and GeSe2-Ga2Se3 cholcogenide glasses using positron annihilation spectroscopy”. Abstracts: E, p. 124-2.

72. U. Rogulis, A. Fedotovs, A. Antuzevics, Dz. Berzins, Ya. Zhydachevsky, D. Sugak, and A.I. Popov, “Correlation of optical and paramagnetic properties of activator centers in glass-ceramics and ceramics”. Abstracts: E, p. 124-3.

73. I. Isakovica, S. Piskunov, and A.I. Popov, “Electronic structure of Mn-doped YAlO3: prediction from the first principles”. Abstracts: E, p. 125.

XVIII. NanoInnovation'2017, Conference & Exhibition (Rome, Italy, September 2017).

74. S. Piskunov, D. Bocharov, O. Lisovski, and Yu.F. Zhukovskii, "Large scale computer modeling of nanostructured photocatalysts for efficient water splitting". Abstract: p. 63.

XIX. 8th Annual Global Congress on Catalysis GCC-2017 (Shanghai, China, October 2017).

75. Yu.F. Zhukovskii, S. Piskunov, and D. Bocharov, “Ab initio evaluation of photocatalytic suitability of doped 1D nanostructures of transition metal oxides”. Abstract: p. 90.

76. Yu.F. Zhukovskii, S. Piskunov, A.V. Kovalenko, A.V. Bandura, and R.A. Evarestov, “Photocatalytic suitability of WS2 nanotubes and nanosheets: First principles evaluation”. Abstract: p. 212.

XX. 7th Annual World Congress of Nano Science and Technology S&T–2017 (Fukuoka, Japan, October 2017).

77. Yu.F. Zhukovskii and S. Piskunov, “Photocatalytic suitability of nanostructures formed by pristine or doped oxides and sulfides of transition metals: Comparative first principles evaluation”. Abstract: p. 261.

78. S. Kenmoe, S. Piskunov, O. Lisovski, Yu.F. Zhukovskii, and E. Spohr, “Molecular dynamical simulations on 2D pristine or NH- and S-doped slab imitating TiO2 (001) nanotube covered by H2O molecules”. Abstract: p. 567.

XXI. Applied Nanotechnology and Nanoscience International Conference ANNIC 2017 (Roma, Italy, October 2017).

79. Ya. Zhydachevskyy, N. Martynyuk, A. Popov, D. Sugak, P. Bilski, S. Ubizskii, M. Berkowski, and A. Suchocki, "Thermoluminescent and dosimetric properties of Mn-doped YAP nanoceramics". Abstract: p. 259.