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«ANNUAL REPORT Riga 2012 Annual Report 2011, Institute of Solid State Physics, University of Latvia. Editor: A.Krumins. Composed matter: A.Muratova. ...»

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36. E. Klotins, A.I. Popov, and V. Pankratov, “Density functional theory beyond translational invariance: Discrete variable representation”. Abstracts: p. 168.

37. R.A. Evarestov, Yu.F. Zhukovskii, S. Piskunov, A.V. Bandura, and M.V. Losev, “Firstprinciples simulations on double-wall BN and TiO2 nanotubes with hexagonal morphology”.

Abstracts: p. 170.

38. N.A. Zaporina, J. Grabis, A. Krumina, M. Maiorov, G. Heidemane, and D. Bocharov, “Methods of obtaining nanodisperse Ni ferrite, their structure and magnetic properties”.

Abstracts: p. 183.

V. 9th International Conference "Information Technologies and Management", IT&M'2011 (Riga, Latvia, April, 2010).

39. Yu.F. Zhukovskii, "Simulation on multi-wall inorganic nanostructures with spherical (0D) and cylindrical (1D) morphology". Abstracts: p. 18-20.

40. A. Gopejenko, Yu.F. Zhukovskii, P.V. Vladimirov, E.A. Kotomin, and A. Möslang, "Interactions between Y and O impurity atoms as well as Fe vacancies in iron lattice: Ab initio modeling". Abstracts: p. 46.

41. Yu.N. Shunin, Yu.F. Zhukovskii, N. Burlutskaya, V.I. Gopeyenko, and S. Bellucci, "Theoretical simulations on fundamental properties of CNT-Me and GNR-Me interconnects".

Abstracts: p. 131-132.

VI. Spring European Materials Research Society (E-MRS) Meeting (Nice, France, May, 2011).

42. R.I. Eglitis, “Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3, BaZrO3, SrZrO3 and PbZrO3 (001) and (011) surfaces as well as Nb impurity segregation towards the surfaces/interfaces”. Abstracts: AA-6.

43. R.I. Eglitis, H. Shi, and R. Jia, “Ab initio calculations of surface H centers in BaF2”.

Abstracts: BP2-25.

44. E.A. Kotomin, D. Gryaznov, R.A. Evarestov, V.E. Alexandrov, and J. Maier, “Confinement effects for ionic carriers in perovskite ultrathin films”. Abstracts: CL-4

45. Yu.N. Shunin, Yu.F. Zhukovskii, N. Burlutskaya, and S. Bellucci, “Electric properties of junctions between 1D carbon nanostructures and metal substrate: theoretical simulations”.

Abstracts: EP-8.

46. V. Pankratov, A.I. Popov, and E.A. Kotomin, “Polarons in complex oxides”. Abstracts:


47. A.I. Popov, E.A. Kotomin, V. Pankratov, and J. Maier, ”Generalization of Rabin-Klick diagram for a whole family of alkali halides”. Abstracts: LP-16.

48. L. Petit, A. Svane, E.A. Kotomin, and D. Gryaznov, “First-principles calculations of the electronic and atomic structures of radiation defects in PuO2”. Abstracts: L6-2.

49. A. Gopejenko, Yu.F. Zhukovskii, P.V. Vladimirov, V.A. Borodin, E. A. Kotomin, and A.

Möslang, “Modelling of interactions between Y, O and vacancy clusters in fcc Fe lattice”.

Abstracts: VP-7.

50. D. Bocharov, Yu.F. Zhukovskii, D. Gryaznov, and E.A. Kotomin, “First-principles simulations on initial stages of UN(001) surface oxidation”. Abstracts: V4-17.

51. D. Gryaznov, M.W. Finnis, and J. Maier, “First principles DFT calculations on La0.875Sr0.125CoxFe1-xO3 and point defects therein”. Abstracts: X13-3.

52. E.A. Kotomin, R. Merkle, Yu.A. Mastrikov, M.M. Kuklja, D. Fuks, S.N. Rashkeev, and J.

Maier, “First-principles modeling of oxygen incorporation into SOFC cathode and permeation membranes”. Abstracts: X13-5.

VII. 219th Meeting of Electrochemical Society (Montreal, Canada, May, 2011).

53. E.A. Kotomin, R. Merkle, Yu.A. Mastrikov, M.M. Kuklja, and J. Maier, "First principles modeling of oxygen mobility in perovskite SOFC cathode and oxygen permeation membrane materials". Abstracts B7-976.

54. M.M. Kuklja, Yu.A. Mastrikov, N. Rashkeev, and E.A. Kotomin, "The structural disorder and lattice stability of (Ba,Sr)(Co,Fe)O3 complex perovskites". Abstracts: B7-839.

VIII. Science for Our Nation's Energy Future: Summit and Forum (Washington, D. C., USA, May, 2011).

55. P.K. Jha, V. Kuzovkov, B.A. Grzybowski, and M. Olvera de la Cruz, "Light induced self assembly of switchable colloids". Abstracts: P1-H24.

IX. International Conference NANOMEETING-2011 (Minsk, Belarus, May, 2011).

56. Yu.F. Zhukovskii, E.A. Kotomin, and S. Piskunov, “First-principles simulations on dissociative adsorption of methane molecules upon nickel substrate resulting in a growth of nanotubes”.

57. Yu.N. Shunin, Yu.F. Zhukovskii, N. Burlutskaya, and S. Bellucci, “Theoretical simulation on electric properties of CNT-Me and GNR-Me interconnects”.

X. The Future European Technologies Conference, FET'2011 (Budupest, Hungary, May, 2011).

58. Yu.N. Shunin, Yu.F. Zhukovskii, N. Burlutskaya, and S. Bellucci, "Theoretical simulations on electric properties of CNT-Me and GNR-Me interconnects using Effective Media Approach".

XI. Regional Conference "Nuclear energy - global trends and perspectives in south-east Europe" (Podgorica, Montenegro, May, 2011).

59. O. Dumbrajs, "Nuclear fission and fusion: rivals or companions?".

XII. NATO Advanced Research Workshop "Nanomaterials and Nanodevices for Ecological Security" (Jurmala, Latvia, June, 2011).

60. Yu.N. Shunin, Yu.F. Zhukovskii, N. Burlutskaya, and S. Bellucci, "Simulation of fundamental properties of CNT-metal interconnects for development of new sensor systems".

Abstracts: OA5.

61. Yu.F. Zhukovskii, "Nanoelectronic devices containing isolated arrays of CNTs contacting to metallic substrate and their ecological advantage as compared to nowadays microelectronic deviced". Abstracts: OA6.

62. R.I. Eglitis, "Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3, BaZrO3, SrZrO3, PbZrO3 (001) and (011) nano-surfaces as well as Nb impurity segregation towards the perovskite nano-surfaces". Abstracts: OB-7.

63. V. Pankratov, A.I. Popov, and L. Shirmane, "Luminescence properties of nanosized phosphors under synchrotron radiation". Abstracts: PB04.

64. A.I. Popov, V. Pankratov, L. Shirmane, E. Klotins, and A. Kotlov, "Synchrotron radiation studies on luminescence properties of macro- and nano-sized MgAl2O4". Abstracts: PB05.

65. A. Gopejenko, Yu.F. Zhukovskii, P.V. Vladimirov, E.A. Kotomin, and A. Möslang, "Interaction of O and Y impurity atoms as well as Fe lattice: Ab initio modeling". Abstracts:


XIII. CECAM workshop on Understanding Structure and Functions of Reducible Oxide Systems (Zaragoza, Spain, June, 2011).

66. E.A. Kotomin, R. Merkle, J. Maier, Yu. Mastrikov, and M.M. Kuklja, "First-principles simulations of oxygen defects in reducible perovskites". Abstracts: p. 38.

XIV. Annual Monitory Meeting of European Fusion Development Agreement, EFDA Frascati, Italy, June, 2011).

67. Yu.A. Mastrikov, Yu.F. Zhukovskii, E.A. Kotomin, P.V. Vladimirov, and A. Möslang, "Models of point defects in bcc-Fe lattice for simulation of ODS nanocluster".

XV. International Symposium on Reactivity of Solids (Bordeaux, France, June-July, 2011).

68. R. Merkle, L. Wang, Yu. Mastrikov, E.A. Kotomin, and J. Maier, "Mechanistic insight

into oxygen exchange on mixed conducting oxides from experiments and theory". Abstracts:

O2 XVI. 18th International Conference on Solid State Ionics (Warsaw, Poland, July, 2011).

69. E.A. Kotomin, R. Merkle, Yu.A. Matrikov, M.M. Kuklja, and J. Maier, "First princliples modeling of oxygen vacancy formation and mobility in (Ba,Sr)(Co,Fe)O3-d perovskites".

XVII. 8th International Workshop "Strong Microwaves and Teraherz Waves: Sources and Applications" (Nizhny Novgorod, Russia, July, 2011).

70. D. Constantinescu, O. Dumbrajs, V. Igochine, K. Lackner, R. Meyer-Spasche, H. Zohm, and ASDEX Upgrade team, "A low-dimensional model system for quasi-periodic plasma perturbations".

XVIII. 16th International conference on Radiation Effects in Insulators, REI-16 (Beijing, China, August, 2011).

71. E.A. Kotomin, D. Gryaznov, R.A. Evarestov, V.E. Alexandrov, and J. Maier, "Confinement effects for oxygen vacancies in nanosized perovskites". Abstracts:.O-7, p. 49.

72. A.I. Popov, E.A. Kotomin, J. Maier, A.Ch. Lushchik, and Ch.B. Lushchik, "Analysis of excitonic mechanism of radiation-induced defect formation in insulating materials".

Abstracts: O-1, p. 43.

73. D. Gryaznov, E.A. Kotomin, and S.N. Rashkeev, "GGA+U modeling of basic radiation defects in MOX nuclear fuels". Abstracts: PA-28, p. 124.

XIX. International Symposium on Nano and Giga Challenges in Electronics, Photonics and Renewable Energy, NGC2011 (Moscow, Russia, September, 2011).

74. Yu.N. Shunin, Yu.F. Zhukovskii, N. Burlutskaya, V.I. Gopeyenko, and S. Bellucci, "Theoretical simulations on electronic transport properties of CNT-Me and GNR-Me interconnects". Abstracts: OCMS-4.

XX. International Workshop on Nanoscience and Nanotechnology, n&n-2011 (Frascati, Italy, September, 2011).

75. Yu.N. Shunin, Yu.F. Zhukovskii, V.I. Gopeyenko, N. Burlutskaya, and S. Bellucci, "Simulations on electromagnetic properties for CNT- and GNR-metal interconnect".

Abstracts: p. 56-59.

76. Yu.F. Zhukovskii, S. Piskunov, and S. Bellucci, "Theoretical simulations on inter-shell interactions in double-wall carbon nanotubes of different morphology". Abstracts: p. 74-77.

XXI. E-MRS 2011 Fall Meeting (Warsaw, Poland, September, 2011).

77. R. I. Eglitis, "First-principles calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3, BaZrO3, SrZrO3 and PbZrO3 (001) and (011) surfaces as well as Nb impurity segregation towards the perovskite surfaces". Abstracts: K IX-4.

78. R. I. Eglitis, H. Shi, R. Jia, L. Yue, and X. He, "Ab initio calculations of H center in SrF2, surface H centers and aggregation of F centers in BaF2". Abstracts: G III-4.

79. R. I. Eglitis, "Ab initio calculations of PbZrO3 (001) and (011) surfaces as well as oxygen vacancy at ZrO2-terminated (001) surfaces". Abstracts: H H-33.

XXII. School „Synergy between modelling and experiments for the investigation of nuclear fuels” (Cambridge, UK, September, 2011).

80. D. Bocharov, Yu.F. Zhukovskii, D. Gryaznov, and E.A. Kotomin, "A comparative study of the UN (100) and (110) surfaces: first principles DFT calculations".

XXIII. European Congress on Advanced Materials and Processes, EUROMAT-2011 (Montpellier, France, September, 2011).

81. A. Weizman, D. Fuks, E.A. Kotomin, and J. Maier, "Ab-initio thermodynamic analysis of the (La,Sr)CoO3 solid solutions".

XXIV. 1st International conference "Nanomaterials: applications & properties" (Alushta, Ukraine, September, 2011).

82. I. Karbovnyk, P. Savchyn, A.I. Popov, A. Huczko, M. Cestelli-Guidi, and C. Mirri, "Infrared characterization of silicon carbide nanowires".

XXV. Materials Science and Technology, MS&T-2011 (Columbus, Ohio, USA, October, 2011).

83. E.A. Kotomin, D. Gryaznov, L. Petit, and A. Svane, "First principles calculations of the electronic and atomic structure of radiation defects in PuO2". Abstracts: p. 97.

84. E.A. Kotomin, D. Gryaznov, E. Blokhin, R.A. Evarestov, V. Alexandrov, and J. Maier, "Confinement effects for ionic carriers in SrTiO3 ultrathin films". Abstracts: p. 61.

85. E.A. Kotomin, R. Merkle, Yu.A. Mastrikov, M.M. Kuklja, and J. Maier, "First principles calculations of oxygen incorporation into SOFC cathode materials". Abstracts: p. 89.

–  –  –

Synthesis and research of amorphous chalcogenide semiconductor (As-S, As-Se and As-S-Se) and azobenzene containing organic polymer thin films for optical recording, nanotechnology and holography have been performed. Photoinduced changes of optical properties, holographic recording and hologram self-enhancement effects, and relaxation processes in amorphous films are studied. The main task was RTD of high sensitive photoresists in the visible region for holography and lithoghraphy for production of diffractive optical elements. Rainbow hologram production technology based on chalcogenide semiconductor photoresists was developed. The methods for fabrication of subwavelengthgratings and surface-relief features with nanometer scale have been developed.

–  –  –


1. Riga Technical University (prof. A.Ozols).

2. Daugavpils Pedagogical University (Dr. V.Paškēvics and Dr. Vj.Gerbreders).


3. National Renewable Energy Laboratory, Colorado (Dr. P. Stradins).

Czech Republic

4. University of Pardubice (Prof. M.Vlcek).

–  –  –

Thin films of amorphous chalcogenide semiconductor As2S3, As-Se and As-S-Se systems were used for recording of refractive index and surface-relief modulated gratings.

Amorphous chalcogenide semiconductors are high index materials with refractive index in the range 2.2 – 3.5, depending on the film composition and light wavelength. The photoinduced changes of refractive index down to Δn≈0.15 – 0.5 are observed in these systems.

The photo- and electron-beam stimulated changes of wet etching rate in amorphous As-S, As-Se and As-S-Se films have been studied. Amorphous chalcogenide semiconductor (AChS) resists obtained by thermal deposition in vacuum are characterized by very high resolution capability and they possess a number of peculiarities that make them attractive for application in many photo- and electron-beam lithographic (EBL) processes.

The recording of the subwavelength gratings with a period of 0.15 μm – 1 μm was performed by holographic method. The fringe period for two intersecting light beams in a media with high refractive index n can be expressed as Λ=λ0/2 n sinθ, where λ0 is the wavelength of laser light in vacuum, n is refractive index of the resist and θ is the half-angle between the laser beams inside the resist. The right angle prisms with n= 1.8 – 2.6 were used to increase the value of θ. The grating period and profile after chemical etching was measured by AFM. The transmission, reflection and polarization properties of the obtained gratings were studied.


–  –  –

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