Institute of Solid State Physics

2019

I. 35^th 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 V_Fe 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". Abstract: p.28. OR.

15. M. Hoedl, R. Merkle, E.A. Kotomin, J. Maier. "Proton uptake in the mixed ionic and electronic conductors Ba_1-xSr_xFeO₃". PR.

III. 53^rd Russian School on Condensed State Physics (St. Petersburg, Russia, 11–16 March 2019).

16. Bocharov, J. Timoshenko, A. Anspoks, A. Kalinko, A. Kuzmin, M. Krack. "Ab initio molecular dynamics calculations of Cu₃N temperature dependent structural properties". Abstract: p.188. PR.

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

17. 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.

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

18. 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.

VI. Sixth International Young Researchers' Conference "Physics. Technologies. Innovation. PTI-2019" (Yekaterinburg, Russia, 20-24 May 2019).

19. A.I. Popov. "Radiation effects and defect in functional oxides and halides for fusion applications". PLEN.R.

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

20. 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.

21. 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.

22. 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.

23. 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.

24. 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.

25. 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.

26. 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.

27. 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.

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

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

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

30. M.F. Hoedl, D. Gryaznov, R. Merkle, E.A. Kotomin, J. Maier. "Acid-base properties of triple conducting Ba_1-xSr_xFeO_3-δ perovskites". Abstract P01.36, p.308. PR.

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

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

33. 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.

IX. 22^nd International Conference on Solid State Ionics (PyeongChang Alpensia Resort, Korea, 16-21 June 2019).

34. M.F. Hoedl, D. Gryaznov, R. Merkle, E.A. Kotomin, J. Maier. "DFT investigations of triple conducting (Ba,Sr)FeO_3-δ cathode materials". Abstract: p.48. PR.

35. R. Merkle, R. Zohourian, G. Raimondi, M.F. Hoedl, E.A. Kotomin, F. Giannici, A. Chiara, A. Longo, A. Martorana, J. Maier. "Proton uptake in mixed conducting perovskites". Abstract SO-075, p.49. OR.

X. 15^th International Conference on Diffusion in Solids and Liquids - DSL2019 (Athens, Greece, 24-28 June 2019).

36. V.N. Kuzovkov, A.I. Popov, E.A. Kotomin. "Anomalous diffusion in irradiated oxide crystals ". Abstract P-97. PR.

XI. International Youth Conference on Luminescence and Laser Physics LLPH-2019 (Irkutsk, Russia, 1-6 July 2019).

37. A.I. Popov, E.A. Kotomin. "Radiation damage processes and point defects in wide band gap oxides and halides". Program , p.6. INV.R

XII. IEEE International Symposium on Applications of Ferroelectrics - ISAF (EPFL Lausanne, Switzerland, 14-19 July 2019).

38. R.Merkle, R.Zohourian, G.Raimondi, M.Hoedl, E.A.Kotomin, J.Maier. "Mixed conducting PCFC cathode materials: proton uptake, proton mobility, and defect interactions". Abstract ThORiii2BC.1, p.90. OR.

39. M.Hoedl, E.Makagon, I. Lubomirsky, R.Merkle, E.A.Kotomin, J.Maier. "Influence of dopants and hydration on the elastic properties of BaZrO₃". Abstract ThPOiiPosters.33, p.95. PR.

XIII. REI-20 International School (Nur Sultan (Astana), Kazakhstan, 18 August 2019).

40. A.I. Popov. "Review of radiation damage and basic properties of point defects in wide-band gap metal halides, oxides and perovskites". INV.R.

XIV. 20^th International Conference on Radiation Effects in Insulators REI-20 (Nur Sultan (Astana), Kazakhstan, 19–23 August 2019).

41. A. Lushchik, A. Akilbekov, G. Baubekova, E. Feldbach, A.I. Popov, G. Prieditis, V. Seeman, E. Shablonin, M. Zdorovets, E. Vasil’chenko. "Radiation damage caused by fast neutrons and swift ions in MgO, Al₂O₃ and magnesium aluminate spinel". Abstract I-2, Book of Abstracts, p.26. INV.R.

42. S. Piskunov, E.A. Kotomin, A.I. Popov. "Influfluece of F-center on the photocatalytic properties of nanosized perovskite thin films: predictions from first principles". Abstract O-10, Book of Abstracts, p.49. OR.

43. D. Ananchenko, S. Nikiforov, G. Ramazanova, R. Batalov, R. Bayazitov, H. Novikov, V.N. Kuzovkov, A.I. Popov. "Radiation-induced defects and luminescence properties of sapphire single crystals irradiated by a powerful pulsed ion beam". Abstract O-31, Book of Abstracts, p.70. OR.

44. G. Baubekova, A. Akilbekov, E.A. Kotomin, V.N. Kuzovkov, A. Lushchik, A.I. Popov, M. Zdorovets, E. Vasil’chenko. "Thermal annealing of radiation damage caused by swift ¹³²Xe ions in MgO single crystals". Abstract P.1.30, Book of Abstracts, p.112. PR.

45. E.A. Kotomin, V.N. Kuzovkov, A.I. Popov, M. Izerrouken, R. Villa. "Peculiarities of defect recombination kinetics in irradiated Al₂O₃ and Y₃Al₅O₁₂ single crystals". Abstract P.1.33, Book of Abstracts, p.115. PR.

46. E.A. Kotomin, A.I. Popov, D. Gryaznov, J. Maier. "Could color centers exist in CeO₂". Abstract P.1.34, Book of Abstracts, p.116. PR.

47. A. Platonenko, D. Gryaznov, E.A. Kotomin, A. Lushchik, A.I. Popov, V. Seeman. "Experimental and theoretical study of the structural, electronic and vibrational properties of radiation defects in magnesium aluminate spinel". Abstract P.1.36, Book of Abstracts, p.118. PR.

48. A. Lushchik, E.A. Kotomin, V.N. Kuzovkov, A.I. Popov, G. Prieditis, V. Seeman, E. Shablonin. "Annealing kinetics of the F-centers in irradiated MgAl₂O₄ spinel". Abstract P.1.37, Book of Abstracts, p.119. PR.

49. E. Elsts, V.Kuzovkov, E. Kotomin, S. Pazylbek, A.I. Popov. "Thermal annealing of defects in MgF₂ single crystals induced by neutrons at low temperatures". Abstract P.1.40, Book of Abstracts, p.122. PR.

50. A.I. Popov, A. Lushchik, R. Vila, E.A. Kotomin. "Radiation defects and processes in ionic oxides – where we are standing now and what we understand better". Abstract P.1.54, Book of Abstracts, p.136. PR.

51. D. Sugak, I.I. Syvorotka, M. Kushlyk, U. Yakhnevych, Ya. Zhydachevskyy, O. Buryy, S. Kachan, A.I. Popov, A. Suchocki. "Recharge of complex defect centers formed in Gd₃Ga₅O₁₂ single crystals with Co²⁺ ions". Abstract P.1.64, Book of Abstracts, p.146. PR.

52. G. Kaptagay, Yu. Mastrikov, N. Koilyk, N. Sandibaeva, A. Dutbaeva. "Quantum-chemical simulation of water adsorption on N-doped Co₃O₄". Abstract P.2.2, Book of Abstracts, p.154. PR.

53. E.A. Kotomin, R. Merkle, Yu.A. Mastrikov, M.M. Kuklja, J. Maier. "Role of surface termination and defects on oxygen reduction reaction rate in solid oxide fuel cells". Abstract P.2.52, Book of Abstracts, p.204. PR.

54. A. Sternberg, A.I. Popov, E.A. Kotomin. "Advanced materials and technologies in fusion research: An overview and some recent results from Latvian EUROfusion laboratory". Abstract P.2.55, Book of Abstracts, p.207. PR.

55. A. Useinov, D. Gryaznov, F. Abuova, A. Akilbekov, A. Dauletbekova, A.I. Popov. "Ab initio study of optical properties for Co-doped MgF₂". Abstract P.2.59, Book of Abstracts, p.211. PR.

56. A.I. Popov, E.A. Kotomin, A. Moskina, V.N. Kuzovkov. "Modeling of F-type centers thermal annealing in neutron irradiated and thermochemically reduced BeO". Abstract P.2.62, Book of Abstracts, p.214. PR.

57. E. Elsts, A.I. Popov, V. Grāveris, V.N. Kuzovkov, E. Shablonin, G. Priedītis, A.Ch. Lushchik. "Thermostimulated luminescence properties of neutron and electron irradiated Y₃Al₅O₁₂ single crystals". Abstract P.2.67, Book of Abstracts, p.219. PR.

XV. Hands-on DFT and beyond: high-throughput screening and big-data analytics, towards exascale computational materials science (Barcelona, Spain, 26 August – 6 September 2019).

58. Bocharov, M. Krack, Yu. Rafalskij, A. Kuzmin, and J. Purans. "Ab initio molecular dynamics simulations of negative thermal expansion in ScF₃: the effect of the supercell size". Abstract P57, p.51. PR.

XVI. 7^th International Conference "Nanotechnologies and Nanomaterials" NANO-2019 (Kiev, Ukraine, 27 -30 August 2019).

59. Zhydachevskyy Ya., Uzbizskii S., Afanassyev D., Luchechko A., Sugak D., Popov A.I., Suchocki A. "Time-resolved pulsed OSL readout of ceramic YAP: Mn phosphors" . Book of Abstract: p.128. PR.

60. Klim H., Shpotyuk O., Calvez L., Karbovnyk I., Cestelli Guidi M., Popov A.I. "Crystallization processes and optical properties of Ge-Ga-Se glasses". Book of Abstract: p.225. PR.

61. Sugak D., Syvorotka I.I., Kushlyk M.,  Yakhnevych U., Zhydachevskyy Ya., Popov A.I., Buryy O., Kachan S., Suchocki A. "Photochromic centers of Gd₃Ga₅O₁₂:Co single crystals". Book of Abstract p.644. PR.

62. Popov A.I., Kotomin E.A., Kuzovkov V.N. "Point defect aggregation and metallic nanocolloid formation in ionic solids". Book of Abstract: p.702. PLEN.R.

63. Moskina A., Popov A.I., Savchyn V., Balasubramanian C., Aksimentyeva O.I., Elsts E., Klym H., Karbobnyk I. "Cathodoluminescence characterization of AIN nanotube/Csl scintillator and AIN nanotube/polymer composites". Book of Abstract: p.703. PR.

XVII. 8^th International Conference Diffusion Fundamentals (Erlangen, Germany, 1-5 September 2019).

64. V.N. Kuzovkov, A.I. Popov, E.A. Kotomin. "Anomalous diffusion-controlled kinetics in irradiated oxide crystals". Abstract: B10. PR.

XVIII. E-MRS 2019 Fall Meeting (Warsaw, Poland, 16-19 September 2019).

65. M.F. Hoedl, T.S. Bjorheim, R. Merkle, E.A. Kotomin, J. Maier. "Proton and hydroxide affinity of closed-shell metal oxides". Abstract: A.2.2. OR.

66. R.I. Eglitis, J. Purans, J. Gabrusenoks. "Ab initio calculations BaTiO₃ and SrZrO₃ F-centers, BaTiO₃/SrTiO₃ and PbZrO₃/SrZrO₃ (001) interfaces and WO₃ (001) surfaces". Abstract: A.2.4. OR.

67. D. Gryaznov, M.F. Hoedl, R. Merkle, E.A. Kotomin, J. Maier. "First-principles calculations of protonic defects in perovskite oxides". Abstract: A.3.4. OR.

68. D. Gryaznov, G. Zvejnieks, L.L. Rusevich, E.A. Kotomin. "Theoretical study of structural and piezoelectric properties of SrTiO₃/BaTiO₃ heterostructures". Abstract: A.P.6. PR.

69. A. Chesnokov, D. Gryaznov, J. Purans, E.A. Kotomin, N.V. Skorodumova. "Hybrid density functional calculations of Ir-doped ZnO". Abstract: C.2.5. OR.

70. V.A. Gamaliy, V.V. Butskii, S. Piskunov, I.Isakovica, A.I. Popov, N.V. Krainyukova. "Effect of low-temperatures upon atomic and electronic properties of nanostructured SrTiO₃ (001) surfaces". Abstract: D.P1.16. PR.

71. R.I. Eglitis, A.I. Popov, J. Purans, R. Jia. "Systematic trends in ABO₃ perovskite as well as CaF₂, BaF₂ and SrF₂ bulk and surface F-center calculations". Abstract: D.7.5. OR.

72. A.I. Popov, C. Balasubramanian, H. Klym, O.I. Aksimentyeva, E. Elsts, A.Moskina. "Cathodoluminescence characterization of AlN nanotube/CsI scintillator and AlN nanotube/polymer composites". Abstract: D.P2.24. PR.

73. R.I. Eglitis, J. Purans, A.I. Popov, J. Gabrusenoks. "Systematic trends in ABO₃ perovskite (001) surface ab initio calculations. Comparison with YAlO₃, ReO₃ and WO₃ polar surfaces". Abstract: H.P.5. PR.

74. R.I. Eglitis. "Theoretical prediction of the 5 Volt rechargeable Li ion battery using Li₂CoMn₃O₈ as a cathode". Abstract: I.P1.18. PR.

75. E.A. Kotomin, Yu.A. Mastrikov, R. Merkle, M.M. Kuklja, J. Maier. "First principles calculations of oxygen reduction reaction rate on the surfaces of fuel cell cathodes". Abstract: J.1.2. INV.R.

76. D. Gryaznov, E.A. Kotomin. "Adsorption of CO₂ on (La,Sr)FeO_3-delta surfaces". Abstract: J.P.1. PR.

77. L.L. Rusevich, G. Zvejnieks, E.A. Kotomin. "Analysis of local atomic structure of Ti-perovskite solid solutions". Abstract: J.P.2. PR.

78. A. Chesnokov, D. Gryaznov, E.A. Kotomin. "Defects in CeO₂: DFT and site symmetry approach". Abstract: J.P.3. PR.

79. I. Isakovica, S. Piskunov. "First principle calculations of hybrid GaN/WS₂ nanotubes for photocatalytical water splitting". Abstract: J.P.4. PR.

80. A. Platonenko, D. Gryaznov, A.I. Popov, E.A. Kotomin. "Native defects in MgAl₂O₄ spinel: ab initio study". Abstract: K.6.2. OR.

81. E.A. Kotomin, A.I. Popov, D. Gryaznov, J. Maier. "Could color centers exist in CeO2?". Abstract: K.P.1. PR.

82. A.I. Popov, E. Elsts, V. Grāveris, V.Kuzovkov, E. Shablonin, E. Vasil'chenko, G. Prieditis, A.Ch. Lushchik. "Thermostimulated luminescence properties of neutron, electron and thermochemically-reduced Y₃Al₅O₁₂". Abstract: K.P.9. PR.

83. E.A. Kotomin, V.N. Kuzovkov, A.I. Popov, M. Izerrouken, R. Villa. "Peculiarities of defect recombination kinetics in irradiated Al₂O₃ and Y₃Al₅O₁₂ single crystals". Abstract: K.8.1. INV.R.

84. A. Lushchik, E.A. Kotomin, V.N. Kuzovkov, A.I. Popov, V. Seeman, E. Shablonin, E. Vasilchenko. "Annealing kinetics of the neutron-induced defects in MgAl₂O₄ spinel". Abstract: K.8.3. OR.

85. R.I. Eglitis, J. Purans, J. Gabrusenoks. "Ab initio calculations of ReO₃ (001) as well as ABO₃ perovskite (001), (011) and (111) nano-surfaces, interfaces and defects". Abstract: Q.P1.10. PR.

XIX. 11^th Petite Workshop on the Defect-Chemical Nature of Solids (Sommarøe, Norway, 19-22 October 2019).

86. R. Merkle, G. Raimondi, M.F. Hoedl, E.A. Kotomin, J.Maier. "Defect interactions in (Ba,Sr,La)(Fe,Y,Zn)O₃ perovskites". Abstract: p.42. OR.

87. E.A. Kotomin, R. Merkle, Yu. Mastrikov, J. Maier. "Prediction of oxygen reduction kinetics at fuel cell cathodes: First principles calculations". Abstract: p.53. OR.

88. S.W. Saeed, T. Norby, T.S. Bjorheim, M.F. Hoedl, R. Merkle, E.A. Kotomin, J. Maier. "Ion affinities of closed-shell metal oxides". Abstract: p.56. OR.

XX. NuFuel-MMSNF 2019 Workshop (Villigen, Switzerland, 4–7 November 2019).

89. Bocharov, A. Kuzmin, J. Purans, M. Krack. "Simulation of pure and Cr-doped UO₂ using molecular dynamics and density functional theory". Book of Abstracts: p.16. PR.