2014

I. 30th ISSP Conference (Riga, Latvia, February, 2014).

1. D. Bocharov, S. Piskunov, P. Zhgun, J. Purans, and A. Kuzmin, “Lattice dynamics of cubic ScF3 from first principles calculations”. Abstracts: p. 32.

2. A. Platonenko, S. Piskunov, Yu.F. Zhukovskii, and D. Bocharov, “Fe-Pt nanoparticle structure: Ab initio calculations”. Abstracts: p. 33.

3. J. Begens, S. Piskunov, Yu.F. Zhukovskii, and O. Lisovski, “Simulations and comparison of doped SrTiO3 and TiO2 nanotubes for application in photocatalytic water separation”. Abstracts: p. 35.

4. A. Gopejenko, Yu.F. Zhukovskii, P.V. Vladimirov, E.A. Kotomin, Yu.A. Mastrikov, V.A. Borodin, and A. Möslang, “First principles calculations of the energy barriers for different trajectories of Y atom migration inside fcc-Fe lattice”. Abstracts: p. 36.

II. 16th Israel Materials Engineering Conference, (Haifa, Israel, February, 2014).

5. E.A. Kotomin, D. Fuks, M. Kuklja, Yu.A. Mastrikov, R. Merkle and J. Maier, "Ab initio modelling of pervoskite solid solutions for solid oxide fuel cells and permeation membranes". Abstracts: p. 26.

III. The 5th International Workshop on Far-Infrared Technologies 2014  (Fukui, Japan, March, 2014).

6. O. Dumbrajs and G.S. Nusinovich, “Frequency tunability of the gyro-BWO”. Abstract: p. 5p-6.

IV. 48th Russian School on Condensed State Physics (St. Petersburg, Russia, March, 2014).

7. D. Bocharov, S. Piskunov, O. Lisovski, J. Kazerovskis, J. Begens, Yu.F. Zhukovskii, and E. Spohr, "Quantum chemical simulations of TiO2 nanotubes for photocatalytical water splitting". Abstract: p. 166.

V. Workshop on Permeation membranes (GREEN-OTM EC Project meeting), (Valencia, Spain, March-April, 2014).

8. E.A. Kotomin and D. Gryaznov, "Ab initio modelling of a role of Sr doping in permeation membranes".

VI. Materials Research Society, Spring Meeting, (San Francisco, USA, April, 2014).

9. Yu.A.  Mastrikov, M.M.  Kuklja, R. Merkle, E.A. Kotomin, and J. Maier, "Oxygen Mobility in LSCF and BSCF Perovskites from ab Initio Modeling". Abstract: L8.02.


VII. WG4 COST Meeting, Action CM 1104 "Reducible Oxide Chemistry" (Riga, Latvia, April, 2014).

10. D. Gryaznov, J. Begens, and E.A. Kotomin, “First principles calculations on oxygen vacancy behaviour in Sr-doped complex perovskites for permeation membranes and solid oxide fuel cells”. Abstracts: p. 23.
 
11. Yu.A. Mastrikov and E.A. Kotomin, "First-principles modelling of oxygen transport in complex perovskites". Abstracts: p. 29.

12. A.I. Popov, A.Ch. Lushchik, Ch.B. Lushchik, and E.A. Kotomin, “Analysis of excitonic mechanism of defect formation in insulating materials: Generalization of Rabin-Klick diagram for a whole family of alkali halides”. Abstracts: p. 30.

VIII. 12th International Conference "Information Technologies and Management", IT&M'2014 (Riga, Latvia, April, 2014).

13. Yu.N. Shunin, Yu.F. Zhukovskii, V.I. Gopeyenko, N. Burlutskaya, T. Lobanova-Shunina, and S. Bellucci, “Simulation of fundamental properties in CNT- and graphene-based nanoporous materials: Electromechanics and Electromagnetics”. Abstracts: p. 17-18.

14. Yu.F. Zhukovskii, S. Piskunov, A. Platonenko, and E.A. Kotomin, “Simulation of radiation-induced Frenkel pairs in α-Al2O3: Optimization of computational procedure”. Abstracts: p. 19-20.

15. A. Gopejenko, Yu.F. Zhukovskii, P.V. Vladimirov, Yu.A. Mastrikov, E.A. Kotomin, V.A. Borodin, and A. Möslang, “Ab initio calculations of interactions between Y, O impurity atoms and Fe vacancies for ODS steel implementation in fusion reactors”. Abstracts: p. 21-22.

16. A. Platonenko, S. Piskunov, D. Bocharov, Yu.F. Zhukovskii, and S. Bellucci, “First principles simulations on Fe-Pt nanoclusters of various morphology and CNT growth upon them”. Abstracts: p. 23-25.

17. A. Chesnokov, O. Lisovski, D. Bocharov, S. Piskunov, Yu.F. Zhukovskii, M. Wessel, and E. Spohr, “Quantum-chemical study of pristine and doped TiO2 nanotubes for water photocatalysis”. Abstracts: p. 26-28.

18. P. Zhgun, D. Bocharov, S. Piskunov, J. Purans, and A. Kuzmin, “Ab initio calculations on electronic structure and phonons in cubic ScF3”. Abstracts: p. 169-170.

IX. E-MRS 2014 Spring Meeting (Lille, France, May, 2014).

19. R.I. Eglitis, „Towards a practical rechargeable 5 V Li ion battery”. – Abstract: BB.1.2.

20. E.A. Kotomin, M.M. Kuklja, D. Fuks, Yu.A. Mastrikov, and J. Maier, „A comparative study of structural stability of complex perovskites for solid oxide fuel cells: First principles thermodynamic calculations”. – Abstract: C.4.4.

21. R.I. Eglitis, „Ab initio calculations of SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001), (011) and (111) surfaces”. – Abstract: C.4.7.

22. A.U. Abuova, T.M. Inerbaev, A.T. Akilbekov, Yu.A. Mastrikov, and E.A. Kotomin, „First principles modeling of Ag adsorption on the MnO2- and LaO-terminated surfaces of LaMnO3(001)”. – Abstract: C/P1.1.

23. G. Kaptagai, T.M. Inerbaev, A.T. Akilbekov, Yu.A. Mastrikov, and E.A. Kotomin, „Water interaction with fluorine-doped Co3O4 (100) and (111) surfaces”. – Abstract: C/P1.10.

24. Yu.A. Mastrikov, E.A. Kotomin, R. Merkle, M.M. Kuklja, and J. Maier, „First principles calculations of formation and migration of oxygen vacancies in the bulk and at the surface of complex perovskites for solid oxide fuel cell cathodes”. – Abstract: C/P1.11.

25. E.A. Kotomin, R. Merkle, Yu.A. Mastrikov, M.M. Kuklja, and J. Maier, „Ab initio modeling of oxygen reduction reaction in mixed conducting perovsites for solid oxide fuel cells”. – Abstract: CC.1.6.

26. M. Arrigoni, D. Gryaznov, E.A. Kotomin, and J. Maier, „Confinement effects for ionic carriers in ABO3 perovskite ultrathin films”. – Abstract: EO.5.3.

27. Yu.F. Zhukovskii, S. Piskunov, O. Lisovskii, J. Begens, and E. Spohr, „Doped TiO2 and SrTiO3 nanotubes for photocatalytic applications: Predictions from first principles”. – Abstract: EO.8.2.

28. R.I. Eglitis, H. Shi, and R. Jia, „Ab initio calculations of the transfer and aggregation of F centers, as well as bulk and nano-surface H centers in CaF2, BaF2 and SrF2”. – Abstract: EP.1.9.

29. A.I. Popov, L. Shirmane, V. Pankratov, A.Ch. Lushchik, V.E. Serga, A. Kotlov, and J. Zimmermann, „Luminescence of macro- and nanocrystalline MgO excited by VUV synchrotron radiation”. – Abstract: EP.2.54.

30. Yu.A. Mastrikov, P.V. Vladimirov, V.A. Borodin, A. Gopejenko, Yu.F. Zhukovskii, E.A. Kotomin, and A. Möslang, „Ab initio simulation of the initial steps of the ODS particle formation process in bcc iron matrix”. – Abstract: EP.2.73.

31. I. Karbovnyk, P. Savchyn, A. Huczko, M. Cestelli-Guidi, C Mirri, and A.I. Popov, „FTIR studies of silicon carbide nanostructures”. – Abstract: G.PII.37.

32. A.I. Popov, V. Savchyn, J. Purans, A. Dabrowska, A. Huczko, B. Pathak, and D.P. Subedi, „Cathodoluminescence study of Al-doped ZnO nanofilms at 80 K and RT”. – Abstract: I.P3.43.

33. O. Aksimentyeva, V. Savchyn, I. Opaynych, P. Demchenko, Yu. Horbenko, V. Pankratov, and A.I. Popov, „Effect of polymer matrix on the structure and luminescence properties of barium zirconate (BaZrO3) nanocrystals”. – Abstract: Q.P1.62.

34. R.I. Eglitis, H. Shi, and R. Jia, „Ab initio calculations of the self trapped hole in SrF2, as well as bulk and surface hydroxyl impurities in CaF2 and BaF2”. – Abstract: U.1.2.

X. International Symposium on Reactivity of Solids, (St.Petersburg, Russia, June, 2014).

35. E.A. Kotomin, R. Merkle, Yu.A. Mastrikov, M.M. Kuklja, and J. Maier, "Ab initio modelling of oxygen reduction reaction in mixed conducting pervoskites for solid oxide fuell cells". Abstract: p. 99.

XI. DSL2014 conference (Paris, France, June, 2014).

36. V.N. Kuzovkov, M. Olvera de la Cruz, G. Zvejnieks, and E.A. Kotomin, "Diffusion and self-assembly of charged nanoparticles in three-dimensional condensed systems".  Abstracts: p. 214.

XII. Electrochemistry workshop, (Asilomar, USA, July, 2014).

37. E.A. Kotomin,  Yu. Mastrikov, and M. Kuklja, "Structural instability of perovskite solid solutions".

XIII. Proceedings 9th International Workshop Strong Microwaves and Terahertz Waves: Sources and Applications, (Nizhny Novgorod, Russia, July, 2014).

38. O. Dumbrajs, G.S. Nusinovich, and T.M. Antonsen, “Stability of gyrotron operation in very high order modes”. Abstract: p. 154.

XIV. 4th International Workshop on Nanocarbon Photonics and Optoelectronics (Polvijarvi, Finland, July-August, 2014).

39. Yu.N. Shunin, Yu.F. Zhukovskii, V.I. Gopeyenko, N. Burlutskaya, T. Lobanova-Shunina, and S. Bellucci, "Simulation of electromagnetic properties in CNT- and graphene-based nanomaterials and nanodevices". Abstracts: p. 74.

XV. International conference on solid state protonic conductors (SSPC-17) (Seoul, Korea, September, 2014).

40. T. Bjorheim, E.A. Kotomin, R. Haugsrud, and J. Maier, "Defect thermodynamics of BaZrO3 from first principles phonon calculations".

XVI. E-MRS Fall Meeting, (Warsaw, Poland, September, 2014).

41. D. Gryaznov, "First principles calculations on oxygen vacancy behaviour in Sr-doped complex perovskites for permeation membranes and solid oxide fuel cells". Abstracts: A5.21.

42. R.I. Eglitis, "Point defects and surfaces in perovskite structured oxides". Abstracts: D13.1.

43. D. Gryaznov, D. Bocharov, E.A. Kotomin, and Yu.F Zhukovskii, "Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride". Abstracts: G9.44.

44. R.I. Eglitis, H. Shi and R. Jia, "Ab initio calculations of F, R, bulk and surface H centers, as well as hydroxyl impurities in CaF2, BaF2 and SrF2". Abstracts: K2.6.
45. R.I. Eglitis, "Towards a practical rechargeable 5 V Li ion battery". Abstracts: S9.1.

XVII. Joint 12th RCBJCF Symposium and 9th FMNT Conference (Riga, Latvia, September-October, 2014).

46. R. Merkle, D. Poetzsch, D. Gryaznov, E.A. Kotomin, and J. Maier, ”Mixed conducting perovskites as solid oxide fuel cell cathode materials: Insight from experiments and theory”. Abstracts: p. 75.

47. E. Spohr, M. Wessel, D. Bocharov, and S. Piskunov, “Simulation of oxide nanostructures for energy conversion”. Abstracts: p. 99.

48. A. Anspoks, D. Bocharov, J. Purans, F. Rocca, A. Sharakovskis, J. Timoshenko, V.A. Trepakov, A. Dejneka, and M. Itoh, “Local structure studies of Ti for SrTi16O3 and SrTi18O3 by advanced X-ray absorption spectroscopy data analysis. Abstracts: p. 124.

49. Yu.F. Zhukovskii, R.A. Evarestov, and A.V. Bandura, “First principles simulations on stoichiometric SrTiO3 nanowires’. Abstracts: p. 160.

50. R.I. Eglitis, H. Shi, and R. Jia, “First principles calculations of the diffusion and aggregation of F centers as well as bulk and nano-surface H centers in CaF2, BaF2 and SrF2”. Abstracts: p. 166.

51. R.I. Eglitis, “First principles calculations of SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001), (011) and (111) surfaces”. Abstracts: p. 167.

52. I. Bolesta, I. Karbovnyk, I. Rovetsky, S. Velgosh, I. Kityk, and A.I. Popov, “Effects of long term annealing on the nanostructures formed in CdI2 crystals”. Abstracts: p. 180.

53. V.P. Savchyn, O.I. Aksimentyeva, Yu.Yu. Horbenko, I. Karbovnyk, V. Pankratov, and A.I. Popov, “Cathodoluminescence characterization of polystyrene–BaZrO3 hybrid composites”. Abstracts: p. 181.

54. T.S. Bjørheim, R. Haugsrud, J. Maier, and E.A. Kotomin, “Defect thermodynamics of BaZrO3 from first principles phonon calculations”. Abstracts: p. 237.

55. R.I. Eglitis, “Towards a practical rechargeable 5 V Li ion battery”. Abstracts: p. 242.

56. E.A. Kotomin, M.M. Kuklja, Yu.A. Mastrikov, R. Merkle, and J. Maier, “Challenges in energy applications of non-stoichiometric complex perovskites”. Abstracts: p. 247.

57. Yu.N. Shunin, Yu.F. Zhukovskii, V.I. Gopeyenko, N. Burlutskaya, T. Lobanova-Shunina, and S. Bellucci, “Electromechanics and electromagnetics of CNT- and graphene-based nanoporous materials: Interconnects and nanosensoring”. Abstracts: p. 264.

58. A.U. Abuova, T.M. Inerbaev, E.A. Kotomin, A.T. Akilbekov, and Yu.A. Mastrikov, “Ab Initio modelling of Ag adsorption on the MnO2- and LaO-terminated LMO(001) surfaces”. Abstracts: p. 271.

59. A. Chesnokov, O. Lisovskii, D. Bocharov, S. Piskunov, Yu.F. Zhukovskii, M. Wessel, and E. Spohr, “Ab initio simulations on N and S co-doped titania nanotubes for photocatalytic applications”. Abstracts: p. 272.

60. A. Usseinov, E.A. Kotomin, Yu.F. Zhukovskii, J. Purans, A.T. Akilbekov, and A.K. Dauletbekova, “Electronic effects on hydrogen-adsorbed surfaces of ZnO: First principles study”. Abstracts: p. 275.

61. A. Platonenko, S. Piskunov, Yu.F. Zhukovskii, and E.A. Kotomin, “Ab initio simulations on Frenkel pairs of radiation defects in corundum”. Abstracts: p. 278.

62. E. Klotins, “Relativistic time-resolved approach for phonon-assisted interaction between electron and intensive radiation field”. Abstracts: p. 281.

63. A. Gopejenko, Yu.F. Zhukovskii, P.V. Vladimirov, E.A. Kotomin, Yu.A. Mastrikov, V.A. Borodin, and A. Möslang, “Ab initio calculations of interactions between Y and O impurity atoms and vacancies in bcc- and fcc-iron lattices”.  Abstracts: p. 282.

64. D. Bocharov, S. Piskunov, P. Zhgun, J. Purans, and A. Kuzmin, “R and M mode softness in cubic ScF3: Predictions from first principles”. Abstracts: p. 283.

65. V. Savchyn, C. Balasubramanian, A. Moskina, I. Karbovnyk, and A.I. Popov, “Cathodoluminescence studies of nanostructured AlN and AlN/CsI”. Abstracts: p. 313.

66. A.I. Popov, A.Ch. Lushchik, Ch.B. Lushchik, and E.A. Kotomin, “Analysis of excitonic mechanism of defect formation in insulating materials: Generalization of Rabin-Klick diagram for a whole family of alkali halides”. Abstracts: p. 333.

67. G. Kaptagay, T.M. Inerbaev, E.A. Kotomin, A.T. Akilbekov, Yu.A. Mastrikov, and F.U. Abuova, “Research of interaction fluorine-doped Co3O4 (100) and (111) surfaces with water”. Abstracts: p. 340.

XVIII. 15th International Workshop on Nanoscience and Nanotechnology, n&n-2013 (Frascati, Italy, October, 2014).

68. Yu.N. Shunin, S. Bellucci, Yu.F. Zhukovskii, V.I. Gopeyenko, T. Lobanova-Shunina, and N. Burlutskaya, "Nanocarbon-based Fe-Pt spintronic devices: models and simulation".

XIX. Materials Science and Technology (MS&T-14) (Pittsburgh, USA, October, 2014).

69. E.A. Kotomin, R. Merkle, Yu. Mastrikov, M.M. Kuklja, and J. Maier, "First principles calculations of oxygen transport in SOFC cathode materials". Abstracts, p.53.

70. M.M. Kuklja, E.A. Kotomin, D. Fuks, Yu. Mastrikov, and O. Sharia, "Disorder and structural stability of complex perovskites for solid oxide fuel cells: ab initio modeling". Abstracts, p. 103.

71. E.A. Kotomin, M. Arrigoni, D. Gryaznov, T. Bjorheim, and J. Maier, "Confinement effects for ionic carriers in BaZrO3 ultrathin films". Abstracts, p. 148.

XXI. Atomistic Simulations of Functional Materials (Moscow, Russia, December, 2014).

72. E.A. Kotomin, "Computer modeling of new materials from first principles".