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Main publications
Last Update
15.10.2017

I. Main papers in International Peer-reviewed Journals 2015-2017 gados:

1 R.A. Evarestov, A. Platonenko, D. Gryaznov, Yu.F. Zhukovskii, and E.A. Kotomin, First-principles calculations of oxygen interstitials in corundum: a site symmetry approach. - Phys. Chem. Chem. Phys., 2017, 19, p. 25245-25251.

2 A. Platonenko, S. Piskunov, D. Bocharov, Yu.F. Zhukovskii, R.A. Evarestov, and S. Bellucci, First-principles calculations on Fe-Pt nanoclusters of various morphologies. - Sci. Rep., 2017, 7, 10579 (p. 1-8).

3 P. Fu, J. Wang, R. Jia, S. Bibi, R.I. Eglitis, and H.-X. Zhang, Theoretical study on hydrogen storage capacity of expanded h-BN systems. - Comput. Mater. Sci., 2017, 139, p. 335-340.

4 M. Sokolov, R.I. Eglitis, S. Piskunov, and Yu.F. Zhukovskii, Ab initio hybrid DFT calculations of BaTiO3 bulk and BaO-terminated (001) surface F-centers. - Int. J. Mod. Phys. B, 2017, 31, 1750251 (p. 1-15).

5 S. Bellucci, Yu.N. Shunin, V.I. Gopeyenko, T. Lobanova-Shunina, N. Burlutskaya, and Yu.F. Zhukovskii, Real time polymer nanocomposites-based physical nanosensors: theory and modeling. - Nanotechnology, 2017, 28, 355502 (p. 1-9).

6. A.V. Bandura, R.A. Evarestov, S.I. Lukyanov, S. Piskunov, and Yu.F. Zhukovskii, Simulation of Young's moduli for hexagonal ZnO [0001]-oriented nanowires: first principles and molecular mechanical calculations. - Mater. Res. Express, 2017, 4, 085014 (p. 1-10).

7. D.-C. Yang, R. Jia, Y. Wang, C.-P. Kong, J. Wang, Y. Ma, R.I. Eglitis, and H.-X. Zhang, Novel carbon nanotubes rolled from 6,6,12-graphyne: Double Dirac points in 1D material. - J. Phys. Chem. C, 2017, 121, p. 14835-14844.

8. R.A. Evarestov, S. Piskunov, and Yu.F. Zhukovskii, Site symmetry approach in the supercell model of carbon-doped ZnO bulk. - Chem. Phys. Lett., 2017, 682, p. 91-95.

9. H. Shi, R. Jia, and R.I. Eglitis, First-principles simulations of H centers in CaF2. - Comput. Mater. Sci., 2014, 89, p. 247–256.

10. G. Bonny, A. Bakaev, D. Terentyev, and Yu.A. Mastrikov, Interatomic potential to study plastic deformation in tungsten-rhenium alloys. - J. Appl. Phys., 2017, 121, 165107 (p. 1-13).

11. A. Gopejenko, S. Piskunov, and Yu.F. Zhukovskii, Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions. - Comput. Theor. Chem., 2017, 1104, p. 56-60.

12. D. Bocharov, M. Chollet, M. Krack, J. Bertsch, D. Grolimund, M. Martin, A. Kuzmin, J. Purans, and E.A. Kotomin, Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations. - Progr. Nucl. Energy, 2017, 94, p. 187-193.

13. G. Bonny, A. Bakaev, D. Terentyev, and Yu.A. Mastrikov, Elastic properties of the sigma W-Re phase: A first principles investigation. - Scr. Mater., 2017, 128, p. 45–48.

14. S. Piskunov, P.A. Žguns, D. Bocharov, A. Kuzmin, J. Purans, A. Kalinko, R.A. Evarestov, S.E. Ali, and F. Rocca, Interpretation of unexpected behavior of infrared absorption spectra of ScF3 beyond the quasiharmonic approximation.- Phys. Rev. B, 2016, 93, 214101 (p. 1-9).

15. R.I. Eglitis, S. Piskunov, and Yu.F. Zhukovskii, Ab initio calculations of PbTiO3/SrTiO3 (001) heterostructures. - Phys. Stat. Sol. C, 2016, 13, p. 913–920.

16. A. Platonenko, D. Gryaznov, S. Piskunov, Yu.F. Zhukovskii, and E.A. Kotomin, Charged oxygen interstitials in corundum: first principles simulations. - Phys. Stat. Sol. C, 2016, 13, p. 932–936.

17. Yu.F. Zhukovskii, S. Piskunov, O. Lisovski, E. Spohr, and R.A. Evarestov, Quantum chemical simulations of doped ZnO nanowires for photocatalytic hydrogen generation. - Phys. Stat. Sol. B, 2016, 253, p. 2120-2128.

18. A. Gopejenko, Yu.F. Zhukovskii, E.A. Kotomin, Yu.A.. Mastrikov, P.V. Vladimirov, V.A. Borodin, and A. Möslang, Ab initio modelling of Y–O cluster formation in fсс-Fe lattice. - Phys. Stat. Sol. B, 2016, 253, p. 2136-2143.

19. B. Polyakov, A. Kuzmin, K. Smits, J. Zideluns, E. Butanovs, J. Butikova, S. Vlassov, S. Piskunov, and Yu.F. Zhukovskii, Unexpected epitaxial growth of a few WS2 layers on {11̅00} facets of ZnO nanowires. - J. Phys. Chem. C, 2016, 120, p. 21451−21459.

20. R.I. Eglitis and S. Piskunov, First principles calculations of SrZrO3 bulk and ZrO2-terminated (001) surface F centers. - Comput. Cond. Matt., 2016, 7, p. 1-6.

21. Yu.F. Zhukovskii, A. Platonenko, S. Piskunov, and E.A. Kotomin, Ab initio simulations on migration paths of interstitial oxygen in corundum. - Nucl. Instr. Meth. Phys. Res. B, 2016, 374, p. 29–34.

22. O. Lisovski, A. Chesnokov, S. Piskunov, D. Bocharov, Yu.F. Zhukovskii, M. Wessel, and E. Spohr, Ab initio calculations of doped TiO2 anatase (101) nanotubes for photocatalytical water splitting applications. – Mater. Sci. Semicond. Process. 2016, 42, p. 138-141.

23. S. Piskunov, O. Lisovski, J. Begens, D. Bocharov, Yu.F. Zhukovskii, M. Wessel, and E. Spohr, C‑, N‑, S‑, and Fe-doped TiO2 and SrTiO3 nanotubes for visible-light-driven photocatalytic water splitting: Prediction from first principles. - J. Phys. Chem. C, 2015, 119, p. 18686−18696.

24. A.V. Bandura, R.A. Evarestov, and Yu.F. Zhukovskii, Energetic stability and photocatalytic activity of SrTiO3 nanowires: Ab initio simulations. - Royal Soc. Chem. Adv., 2015, 5, p. 24115-24125.

25. P.N. D’yachkov, V.A. Zaluev, S. Piskunov, and Yu.F. Zhukovskii, Comparative analysis of the electronic structures of mono- and bi-atomic chains of IV, III–V and II–V group elements calculated using the DFT LCAO and LACW methods. - Royal Soc. Chem. Adv., 2015, 5, p. 91751–91759.

26. P. Fu, R. Jia, C.-P. Kong, R.I. Eglitis, and H.-X. Zhang, From determination of the fugacity coefficients to estimation of hydrogen storage capacity: A convenient theoretical method. - Int. J. Hydrogen Energy, 2015, 40, p. 10908-10917.

27. R.I. Eglitis, Ab initio hybrid DFT calculations of BaTiO3, PbTiO3, SrZrO3 and PbZrO3 (111) surfaces. - Appl. Surf. Sci., 2015, 358, p. 556-562.

28. S. Piskunov and R.I. Eglitis, First principles hybrid DFT calculations of BaTiO3/SrTiO3 (001) interface. - Solid State Ionics, 2015, 274, p. 29-33.

29. G.A. Kaptagay, T.M. Inerbaev, Yu.A. Mastrikov, E.A. Kotomin, and A.T. Akilbekov, Water interaction with perfect and fluorine-doped Co3O4 (100) surface. - Solid State Ionics, 2015, 277, p. 77–82.

30. R.I. Eglitis, Comparative ab initio calculations of SrTiO3 and CaTiO3 polar (111) surfaces. - Phys. Stat. Sol. B, 2015, 252, p. 635–642.

31. R.I. Eglitis, Theoretical prediction of the 5V rechargeable Li ion battery using Li2CoMn3O8 as a cathode. - Phys. Scr., 2015, 90, 094012 (p. 1-4).

32. A. Chesnokov, O. Lisovski, 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. - Phys. Scr., 2015, 90, 094013 (p. 1-7).

33. A. Anspoks, J. Timoshenko, D. Bocharov, J. Purans, F. Rocca, A. Sarakovskis, V. Trepakov, A. Dejneka, and M. Itoh, Local structure studies of Ti for SrTi16O3 and SrTi18O3 by advanced X-ray absorption spectroscopy data analysis. - Ferroelectrics, 2015, 485, p. 42–52.

34. R.I. Eglitis, Comparative first-principles calculations of SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001), (011) and (111) surfaces. - Ferroelectrics, 2015, 483, p. 53-67.

35. R.I. Eglitis, Theoretical modelling of the energy surface (001) and topology of CaZrO3 perovskite. - Ferroelectrics, 2015, 483, p. 75-85.

36. A. Platonenko, S. Piskunov, Yu.F. Zhukovskii, and E.A. Kotomin, Ab initio simulations on Frenkel pairs of radiation defects in corundum. - IOP Conf. Ser. Mater. Sci. Eng., 2015, 77, 012001 (pp. 1-5).

II. Apskati:

1. Yu.F. Zhukovskii, S. Piskunov, O. Lisovski, D. Bocharov, and R.A. Evarestov, Doped 1D nanostructures of transition-metal oxides: first-principles evaluation of photocatalytic suitability (Review). - Isr. J. Chem., 2017, 57, p. 461-476.

2. R.I. Eglitis, Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, PbZrO3 and BaZrO3 (001), (011) and (111) surfaces as well as F centers, polarons, KTN solid solutions and Nb impurities therein (Review). - Int. J. Mod. Phys. B, 2014, 28, 1430009 (p. 1-43).

III. Grāmatas un monogrāfiju daļas:

1. Yu.F. Zhukovskii, S. Piskunov, O. Lisovski, A. Chesnokov, and D. Bocharov, First principle evaluation of photocatalytic suitability for TiO2-based nanotubes. - Chapter in a book: W. Cao (Ed.) Semiconductor Photocatalysis - Materials, Mechanisms and Applications (InTech Open Access Publishers, Croatia), 2016, p. 105-133.

2. Yu.F. Zhukovskii, Boron and Metal Diborides. – Chapter 4 in book: R.A. Evarestov, Theoretical Modeling of Inorganic Nanostructures (Springer-Verlag, Berlin, Heidelberg) 2015, p. 217-251.

3. Yu.F. Zhukovskii, Group IV Semiconductors. – Chapter 5 in book: R.A. Evarestov, Theoretical Modeling of Inorganic Nanostructures (Springer-Verlag, Berlin, Heidelberg) 2015, p. 253-346.

4. Yu.F. Zhukovskii, Nitrides of Boron and Group III Metals. – Chapter 6 in book: R.A. Evarestov, Theoretical Modeling of Inorganic Nanostructures (Springer-Verlag, Berlin, Heidelberg) 2015, p. 347-427.

5. Yu.N. Shunin, Spintronic Nanomemory and Nanosensor Devices (Lambert Academic Publishing, Saarbrücken), 2015, p. 2-49.

6. Proceedings of NATO Advanced Research Workshop "Nanodevices and Nanomaterials for Ecological Security". NATO Science for Peace, Series B - Physics and Biophysics (Eds. Yu.N. Shunin and A.E. Kiv, Springer: Dordrecht), 2012, 363 p.

7. Yu.F. Zhukovskii, D. Bocharov, D. Gryaznov, and E.A. Kotomin, First Principles Simulations on Surface Properties and Oxidation of Nitride Nuclear Fuels. – Chapter 5 in book: Advances in Nuclear Fuel (Ed. Sh.T. Revankar, InTech Open Access Publishers), 2012, p. 95-122.