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

15. S. Piskunov, G. Zvejnieks, Yu.F. Zhukovskii, and S. Bellucci, Atomic and electronic structure of both perfect and nanostructured Ni(111) surfaces: First-principles calculations. - Thin Solid Films, 2011, 519, p. 3745–3751.

16. V. Pankratov, A.I. Popov, A. Kotlov, and C. Feldmann, Luminescence of nano- and macrosized LaPO4:Ce,Tb excited by synchrotron radiation. - Opt. Mater., 2011, 33, p. 1102– 1105.

17. H. Shi, Y. Wang, R. Jia, and R.I. Eglitis, Ab initio calculations of the hydroxyl impurities in BaF2. - Comput. Mater. Sci., 2011, 50, p. 3101-3104.

18. A. Gopejenko, Yu.F. Zhukovskii, P.V. Vladimirov, E.A. Kotomin, and A. Möslang, Modeling of yttrium, oxygen atoms and vacancies in γ-iron lattice. - J. Nucl. Mater., 2011, 416, p. 40-44.

19. D. Bocharov, D. Gryaznov, Yu.F. Zhukovskii, and E.A. Kotomin, Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and sub-surface vacancies. - J. Nucl. Mater., 2011, 416, p. 200-204.

20. V.N. Kuzovkov, The Anderson localization problem, the Fermi–Pasta–Ulam paradox and the generalized diffusion approach. - Phys. Scr., 2011, 84, 065002 (p. 1-8).

21. R.A. Evarestov, Yu.F. Zhukovskii, A.V. Bandura, and S. Piskunov, Symmetry and models of single-walled TiO2 nanotubes with rectangular morphology. - Centr. Eur. J. Phys., 2011, 9, p.

492-501.

A. Kalinko, A. Kotlov, A. Kuzmin, V. Pankratov, A.I. Popov, and L. Shirmane, Electronic 22.

excitations in ZnWO4 and ZnxNi1−xWO4 (x = 0.1 − 0.9) using VUV synchrotron radiation. Centr. Eur. J. Phys., 2011, 9, p. 432-437.

23. E. Klotins, A.I. Popov, V. Pankratov, L. Shirmane, and D. Engers, Polar nanoregions in Pb(Mg1/3Nb2/3)O3 (PMN):insights from a supercell approach. - Centr. Eur. J. Phys., 2011, 9, p.

438-445.

24. Yu.N. Shunin, Yu.F. Zhukovskii, N. Burlutskaya, and S. Bellucci, Resistance simulations for junctions of SW and MW carbon nanotubes with various metal substrates. - Centr. Eur. J.

Phys., 2011, 9, p. 519-529.

25. A.F. Vassilyeva, R.I. Eglitis, E.A. Kotomin, and A.K. Dauletbekova, Ab initio calculations of the atomic and electronic structure of MgF2 (011) and (111) surfaces. - Centr. Eur. J. Phys., 2011, 9, p. 515-518.

26. Yu.F. Zhukovskii, S. Piskunov, E.A. Kotomin, and S. Bellucci, Simulations on the mechanism of CNT bundle growth upon smooth and nanostructured Ni as well as θ-Al2O3 catalysts. Centr. Eur. J. Phys., 2011, 9, p. 530-541.

27. R.I. Eglitis, First-principles calculations of the atomic and electronic structure of CaTiO3 (111) surfaces, Ferroelectrics, 2011, 424, p. 1-6.

28. V. Alexandrov, S. Piskunov, Yu.F. Zhukovskii, E.A. Kotomin, and J. Maier, First-principles modeling of oxygen interaction with SrTiO3(001) surface: Comparative density-functional LCAO and plane-wave study. - Integr. Ferroelectr., 2011, 123, p. 10-17.

29. E. Blokhin, D. Gryaznov, E.A. Kotomin, R.A. Evarestov, and J. Maier, A comparative hybrid DFT study of phonons in several SrTiO3 phases. - Integr. Ferroelectr., 2011, 123, p. 18-25.

30. R.I. Eglitis, Ab initio calculations of SrZrO3 (001) surfaces. - Integr. Ferroelectr., 2011, 123, p.

26-31.

31. E. Klotins, A.I. Popov, V. Pankratov, L. Shirmane, and D. Engers, Numerical evidences of polarization switching in PMN-type relaxor ferroelectrics. - Integr. Ferroelectr., 2011, 123, p.

32-39.

32. Yu.N. Shunin, Yu.F. Zhukovskii, V.I. Gopejenko, N. Burlutskaya, and S. Bellucci, Ab initio simulations on electric properties for junctions between carbon nanotubes and metal electrodes. - Nanosci. Nanotechnol. Lett., 2011, 3, Nr 6, p. 1-10.

33. S. Piskunov and E. Spohr, SrTiO3 nanotubes with negative strain energy predicted from first principles. - J. Phys. Chem. Lett., 2011, 2, p. 2566–2570.

34. Yu.F. Zhukovskii, R.A. Evarestov, A.V. Bandura, and M.V. Losev, First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities. - IOP Conf.

Ser.: Mater. Sci. Eng., 2011, 23, 012014 (p. 1-4).

35. M.M. Kuklja, Yu.A. Mastrikov, S.N. Rashkeev, and E.A. Kotomin, The structural disorder and lattice stability of (Ba,Sr)(Co,Fe)O3 complex perovskites. - Electrochem. Soc.

Transactions, 2011, 35, p. 2077-2084.

36. 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. - Electrochem. Soc. Transactions, 2011, 35, p. 823-830.

37. 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. – Proc. Comput. Sci., 2011, 7, p. 343–345.

** Chapters in Scientific Books**

1. E. Heifets, E.A. Kotomin, Yu.A. Mastrikov, S. Piskunov, and J. Maier, Thermodynamics of ABO3-type perovskite surface. - Chapter in a book: Thermodynamics - Interaction studies Solids, liquids and gases (InTech Open Access Publishers), 2011, p. 491-518.

2. V.N. Kuzovkov, E.A. Kotomin, G. Zvejnieks, K.D. Li, T.H. Ding, and L.M. Wang, Void

**Superlattice Formation in Electron Irradiated Materials. - Chapter 11 in e-book Series:**

"Advances in Materials Science Research" (Ed. Maryann C. Wythers, Nova Science Publishers), 2011, Vol. 2, p. 191-216. pdf

**Non-SCI**

1. I. Karbovnyk, P. Savchyn, A.I. Popov, A. Huczko, M. Cestelli-Guidi, and C. Mirri, Infrared characterization of silicon carbide nanowires. - Nanomaterials: applications & properties. Proc. Internat. Conf. "Nanomaterials: applications & properties (Alushta, Ukraine)" (Eds. A.

Pogrebnjak, T. Lyutyy, and S. Protsenko, Publ. Sumy State University, Ukraine), 2011. Vol.

2, Part 1, p. 134-136.

2. S. Velgosh, I.Karbovnyk, I. Kityk, A.I. Popov, and I. Rovetskyy, Luminescence studies of the pure and In, Sb, and Sn doped cadmium iodide crystals. - Electronics and information technologies, 2011, Nr. 1, p. 36–43 (in Ukrainian, with English & Russian abstracts).

3. 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”. - Proc. Internat. Conf. „Physics, Chemistry and Application of Nanostructures (Nanomeeting-2011, Minsk, Belarus)” (Eds. V.E. Borisenko, S.V. Gaponenko, V.S. Gurin, and C.H. Kam; World Scientific, New Jersey, London, Singapore), 2011, p. 91-94.

4. Yu.N. Shunin, Yu.F. Zhukovskii, N. Burlutskaya, and S. Bellucci, “Theoretical simulation on electric properties of CNT-Me and GNR-Me interconnects”. - Proc. Internat. Conf. „Physics, Chemistry and Application of Nanostructures (Nanomeeting-2011, Minsk, Belarus)” (Eds.

V.E. Borisenko, S.V. Gaponenko, V.S. Gurin, and C.H. Kam; World Scientific, New Jersey, London, Singapore), 2011, p. 283-286.

Science popularization

1. O. Dumbrajs, Vai Vācija spēs izdzīvot bez kodolenerģijas? - Enerģija un pasaule, 2011, 5, p. 66-69 (In Latvian).

2. E. Kotomin, European Materials Science Project in the Institute of Solid State Physics, University of Latvia. Diskusiju Forums, N4, Augusts 2011, lp.61.

3. V.I. Florovs, A. Cebers, D. Docenko, D. Bocharov, and V. Kashcheyevs, The 35th Open Olympiade of Latvia in Physics. - The Starry Sky, 2011, 211, p. 40-46 (In Latvian)

4. V.I. Florovs, A. Cebers, D. Bocharov, J.Timošenko, D. Docenko, and V. Kashcheyevs, The 36th Open Olympiade of Latvia in Physics. - The Starry Sky, 2011, 214, p. 38-44 (In Latvian).

Presentations at scientific conferences, congresses, meetings, schools and workshops I. 27th ISSP Conference (Riga, Latvia, February, 2011).

1. A. Gopejenko, Yu.F. Zhukovskii, P.V. Vladimirov, E.A. Kotomin, and A. Möslang, „Ab initio calculations of binding energies between defects in fcc Fe lattice”. Abstracts: p. 6.

2. O. Dumbrajs, „Nuclear power: history, status, prospects”. Abstracts: p. 21.

3. D. Bocharov, Yu.F. Zhukovskii, G. Gryaznov, and E.A. Kotomin, "Oxygen diffusion processes on UN (001) surface”. Abstracts: p. 23.

4. P. Merzlyakov, G. Zvejnieks, V.N. Kuzovkov, E.A. Kotomin, K.D. Li, and L.M. Wang, „Self-organization of vacancy clusters in CaF2: experimental data analysis and theoretical modeling”. Abstracts: p. 24.

5. V. Pankratov, A.I. Popov, S.A. Chernov, and C. Feldmann, "Mechanism for energy transfer processes between Ce3+ and Tb3+ in LaPO4:Ce, Tb nanocrystals by time-resolved luminiscence spectroscopy”. Abstracts: p. 44.

6. V. Pankratov, L. Shirmane, A.I. Popov, A. Kotlov, and C. Feldmann, „Luminescence of nano- and macrosized LaPO4:Ce,Tb excited by synchrotron radiation”. Abstracts: p. 45.

7. L. Shirmane, V. Pankratov, A.I. Popov, A. Kotlov, and C. Feldmann, „Luminescence properties of YVO4:Eu3+ nanoctystals under synchrotron radiation”. Abstracts: p. 47.

8. R.A. Evarestov, Yu.F. Zhukovskii, S. Piskunov, and A.V. Bandura, „Symmetry and models of single-wall inorganic nanotubes”. Abstracts: p. 49.

9. E. Klotins, A.I. Popov, V. Pankratov, L. Shirmane, and D. Engers, „Polar nanoregions in Pb(Mg1/3Nb2/3)O3 (PMN)”. Abstracts: p. 50.

10. A. Sorokin, D. Bocharov, S. Piskunov, and V. Kashcheyevs, „Quantum chemistry simulations of LaAlO3/SrTiO3 interface electronic structure”. Abstracts: p. 133a.

II. 45th Russian School on Condensed State Physics (St. Petersburg, Russia, March, 2011).

11. D. Bocharov, D. Gryaznov, Yu.F. Zhukovskii, and E.A. Kotomin, „Quantum-chemical modeling of oxidation processes on surface of nitride nuclear fuel”. Abstracts: p. 27.

12. D. Bocharov, A. Kuzmin, J. Purans, and Yu.F. Zhukovskii, „Interpretation of X-Ray absorption spectra using quantum chemistry methods”. Abstracts: p. 28 III. TMS-2011 Annual Meeting, Symposium on Computational Thermodynamics and Kinetics (San Diego, California, USA, February-March, 2011).

13. R. Glass, D. Fuks, E.A. Kotomin, and J. Maier, "Thermodynamic analysis of phase transformations in Lac Sr1-c MnO3 perovskite solid solutions". Abstracts: p. 249.

IV. International conference "Functional materials and nanotechnologies" FM&NTRiga, Latvia, April, 2011).

R. Merkle, L. Wang, Yu.A. Mastrikov, E.A. Kotomin, and J. Maier, “Mechanistic insight into oxygen exchange on mixed conducting oxides from experiments and theory”. Abstracts: p.

13.

E.A. Kotomin, R. Merkle, Yu.A. Mastrikov, M.M. Kuklja, D. Fuks, and J. Maier, “First principles modeling of oxygen incorporation into oxygen permeation membranes and SOFC cathodes”. Abstracts: p. 18.

16. Yu.F. Zhukovskii, D. Bocharov, D. Gryaznov, and E.A. Kotomin, “First-principles simulations on initial stage of uranium nitride surface oxidation”. Abstracts: p. 20.

17. O. Dumbrajs, “European gyrotrons for ITER”. Abstracts: p. 21

18. D. Gryaznov, M. Finnis, R.A. Evarestov, and J. Maier, “Thermodynamic calculations on defects in perovskites: DFT and frozen phonon method”. Abstracts: p. 39.

19. E. Blokhin, D. Gryaznov, E.A. Kotomin, R.A. Evarestov, and J. Maier, “Phonon calculations in perfect and defective SrTiO3 perovskites”. Abstracts: p. 65.

20. 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 SrTiO3 surface”. Abstracts: p. 67.

21. Yu.N. Shunin, Yu.F. Zhukovskii, N. Burlutskaya, V.I. Gopeyenko, and S. Bellucci, “Theoretical simulations of fundamental properties of CNT-Me and GNR-Me interconnects for novel electronic nanodevices”. Abstracts: p. 69.

22. I.D. Karbovnyk, V.M. Lesivtsiv, I.M. Bolesta, S.R. Velgosh, I.M. Rovetsky, V.

Pankratov, and A.I. Popov, “The luminescence of BiI3 nanoclusters embedded in CdI2 layered crystals”. Abstracts: p. 116.

23. A.I. Popov, V. Pankratov, D. Jakimovicha, E. Klotins, L. Shirmane, and A. Kotlov, “Luminiscence properties of BaZrO3 perovskites under synchrotron radiation”. Abstracts: p.

117.

24. A.I. Popov, V. Pankratov, V. Bratus, and A. Kotlov, “Electronic excitation and luminiscence of 3C-SiC pure and neutron-irradiated silicon carbide”. Abstracts: p. 118.

25. A.I. Popov, V. Pankratov, A. Lushchik, E. Klotins, L. Shirmane, V.E. Serga, L.D.

Kulikova, and A. Kotlov, “Comparative study of the luminiscence properties of macro and nanocrystalline MgO using synchrotron radiation”. Abstracts: p. 119.

26. P.V. Savchyn, V.V. Vistovskyy, A.S. Voloshinovskii, V. Pankratov, A. Kotlov, and A.I.

Popov, “Luminescence of Eu2+ doped LaCl3 microcrystals embedded into NaCl host”.

Abstracts: p. 122.

27. A.F. Fix, R.I. Eglitis, E.A. Kotomin, A.K. Dauletbekova, and F.U. Abuova, “Ab initio calculations of bulk and surface F centers in MgF2”. Abstracts: p. 158.

28. F.U. Abuova, E.A. Kotomin, and A.K. Dauletbekova, “The electronic structure calculations of hole centers in MgF2”. Abstracts: p. 159.

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

Abstracts: p. 160.

30. R.I. Eglitis, L. Yue, R. Jia, X. He, and H. Shi, “First-principles calculations for the H center in SrF2 crystals”. Abstracts: p. 161.

31. R.I. Eglitis, “Semi-empirical Hartree-Fock calculations for pure and Li-doped KTaO3”.

Abstracts: p. 162.

32. A. Sorokin, Yu.F. Zhukovskii, J. Purans, and E.A. Kotomin, “Influence of Al and Ga dopants on electronic properties of ZnO: ab initio simulations”. Abstracts: p. 164.

33. A. Gopejenko, Yu.F. Zhukovskii, P.V. Vladimirov, E.A. Kotomin, and A. Möslang, “Ab initio calculations of pair-wise interactions between defects for ODS steels”. Abstracts: p.

165.

34. D. Bocharov, Yu.F. Zhukovskii, D. Gryaznov, and E.A. Kotomin, “UN (110) surface properties: ab initio calculations”. Abstracts: p. 166.

35. D. Gryaznov, E. Heifets, and E.A. Kotomin,” Density functional theory calculations on magnetic properties of actinide compounds”. Abstracts: p. 167.