2019


I. 35th ISSP Scientific Conference (Riga, Latvia, 20-22 February 2019).

1. A. Gopejenko, Yu. Zhukovskii, Yu.A. Mastrikov, S. Piskunov, P.V. Vladimirov, E.A. Kotomin, A. Möslang. "The first principles calculations of the Y, Ti, O, and VFe interactions inside the fcc-FE lattice in support of ODS particle formation". Abstract: p. 42. OR.

2. E. Klotins. "Electronic processes in solid state: Dirac framework". Abstract: p. 52. OR.

3. D. Bocharov, J. Timoshenko, A. Anspoks, A. Kalinko, A. Kuzmin, M. Krack. "Ab initio molecular dynamics calculations of Cu3N temperature dependent structural properties". Abstract: p. 53. OR.

4. O. Lisovski, S. Piskunov, D. Bocharov, S. Kenmoe, E. Spohr. "Validation of 2D constrained models for TiO2 nanotubes over a broad range of diameters". Abstract: p. 54. OR.

5. J. Kleperis, Yu. Zhukovskii, S. Piskunov, M. Sokolov. "The mechanism of the electrocatalytic reaction of CO2 reformation on graphene/Cu electrode". Abstract: p. 62. PR.

6. A. Česnokovs, D. Gryaznov, N.V. Skorodumova. "Exploring structure of defective zinc oxide". Abstract: p. 78. PR.

7. D. Zablotsky, V. Kuzovkov, E. Kotomin. "Features of morphology in glassy layers of perovskite nanocubes". Abstract: p. 79. PR.

8. A. Česnokovs, D. Gryaznov, E. Kotomin. "First principles calculations on CeO2 doped with Tb3+ ions". Abstract: p. 80. PR.

9. D. Zavickis, G. Zvejnieks, D. Gryaznov, E. Kotomin. "Characterization of Fe and Co ion magnetic states in (Ba,La)(Fe,Co)O3 perovskites". Abstract: p. 81. PR.

10. Yu.A. Mastrikov, M.N. Sokolov, Yu.F. Zhukovskii, E.A.Kotomin, P.V. Vladimirov. "Ab initio study of titanium impurities in ODS steels". Abstract: p. 82. PR.

11. L.L. Rusevich, G. Zvejnieks, E.A. Kotomin. "Computer simulations of perovskite solid solutions and heterostructures from first principles". Abstract: p. 83. PR.

12. V. Kuzovkov, A. Popov, A. Lushchik, E. Kotomin. "Modelling of defect annealing in irradiated oxides". Abstract: p. 84. PR.

13. A. Popov, E. Kotomin, A. Moskina, M. Putnina, V. Kuzovkov. "Comparison of F-type centers thermal annealing in neutron irradiated and thermochemically reduced BeO". Abstract: p. 85. PR.

II. International Conference "Non-Stoichiometric Compounds VII" (Phoenix Seagaia Resort, Miyazaki (Kyushu Island), Japan, 10-14 March 2019).

14. T.S. Bjorheim, M. Hoedl, E.A. Kotomin, R. Merkle, J. Maier. "Defect thermodynamics and lattice site basicity in mixed conducting oxides". OR.

15. M. Hoedl, R. Merkle, E.A. Kotomin, J. Maier. "Proton uptake in the mixed ionic and electronic conductors Ba1-xSrxFeO3". PR.

III. 16th Symposium on Modeling and Experimental Validation of Electrochemical Energy Technologies ModVal-2019 (Braunschweig, Germany, 12-13 March 2019).

16. D. Gryaznov, M.F. Hoedl, R. Merkle, E.A. Kotomin, J. Maier. "DFT+U calculations of protonic defects in (Ba,Sr)FeO3-delta". Abstract: p. 50. OR.

IV. International Workshop on Advanced Magnetic Oxides IWAMO-2019 (Aveiro, Portugal, 15-17 April 2019).

17. A.I. Popov, E.A. Kotomin, V.N. Kuzovkov. "Thermal annealing of radiation damage in binary and complex oxides". Workshop Book: p. 62. INV.R.

V. E-MRS 2019 Spring Meeting (Nice, France, 27-31 May 2019).

18. A.I. Popov, E.A. Kotomin, V.N. Kuzovkov. "Understanding of the kinetics of defect annealing in heavily irradiated binary and complex oxides – disordering effects". Abstract J P1.5. PR.

19. A.I. Popov, E.A. Kotomin, V.N. Kuzovkov. "Modeling of F-type centers thermal annealing in neutron irradiated and thermochemically reduced ZnO and BeO single crystals". Abstract J P1.9. PR.

20. S. Piskunov, I. Isakovica, A.I. Popov. "Influence of the induced F0-center to the electronic structure of Mn-doped YAlO3: Prediction from the first principles". Abstract J P1.17. PR.

21. V.N. Kuzovkov, A.I. Popov, E.A. Kotomin, M. Izerrouken, R. Villa. "Comparison of the F-type center thermal annealing in irradiated Al2O3 and Y3Al5O12 single crystals". Abstract J P1.30. PR.

22. D. Bocharov, M. Krack, Yu. Rafalskij, A. Kalinko, A. Kuzmin, J. Purans, S.E. Ali, F. Rocca. "Ab initio molecular dynamics calculations of ScF3 temperature dependent structural properties". Abstract AA P.11. PR.

23. S. Piskunov, I. Isakovica, A.I. Popov, E.A. Kotomin. "Phase transition at stepped SrTiO3 low index surfaces: Prediction from the first principles". Abstract AA P.34. PR.

24. S. Piskunov, M. Sokolov, A. Gopejenko, J. Kleperis. "Copper decorated graphene plates for electrochemical CO2 reduction: Prediction from the first principles". Abstract A 3.12. PR.

25. D. Zablotsky, V.N. Kuzovkov, E.A. Kotomin. "Manifestation of intrinsic dipoles in the evaporation-driven assembly of perovskite nanocubes into energy harvesting composites". Abstract P 2.24. PR.

26. A. Gopejenko, S. Piskunov. "Hybrid ZnS/WS2 nanotubes for photocatalytical water splitting: Prediction from the first principles". Abstract H P2.1. PR.

27. D. Bocharov, I. Jonane, A. Kuzmin, M. Krack. "First-principles molecular dynamics simulations of layered WS2 materials". Abstract T P1.33. PR.

VI. 118th General Assembly of the German Bunsen Society for Physical Chemistry BUNSENTAGUNG-2019 (Jena, Germany, 30 May – 1 June 2019).

28. M.F. Hoedl, D. Gryaznov, R. Merkle, E.A. Kotomin, J. Maier. "Acid-base properties of triple conducting Ba1-xSrxFeO3-δ perovskites". Abstract P01.36, p.308. PR.

29. G. Zvejnieks, D. Zavickis, D. Gryaznov, E.A. Kotomin. "The electronic structure of LaCoO3 and BaCoO3 perovskites". Abstract P08.03, p.494. PR.

30. A. Chesnokov, D. Gryaznov, E.A. Kotomin. "Calculating Tb3+-doped CeO2 from first principles". Abstract P08.09, p.500. PR.

31. G. Zvejnieks, L.L. Rusevich, D. Gryaznov, E.A. Kotomin. "First principles study of structural and piezoelectric properties of SrTiO3/BaTiO3 heterostructures". Abstract P08.14, p.505. PR.