Archive of publications

1998

1. O. Kortlüke, V.N. Kuzovkov, and W. von Niessen, Oscillation phenomena leading to chaos in a stochastic surface reaction model. - Phys. Rev. Letters, 1998, 81, p. 2164-2167. pdf

2. V.N. Kuzovkov, E.A. Kotomin, and W. von Niessen, Discrete-lattice theory for Frenkel-defect aggregation in irradiated ionic solids. - Phys. Rev. B, 1998, 58, p. 2010-2021. pdf

3. E. Heifets, Yu.F. Zhukovskii, E.A. Kotomin, and M. Causá, The adhesion nature of Ag/MgO (100) interface: an ab initio study. - Chem. Phys. Letters, 1998, 283, p. 395-401. pdf

4. V.N. Kuzovkov, O. Kortlüke, and W. von Niessen, Kinetic oscillations in the catalytic CO oxidation on Pt single crystal surfaces: theory and simulation. - J. Chem. Phys., 1998, 108, p. 5571-5580. pdf

5. J.-R. Kalnin and E.A. Kotomin, Modified Maxwell-Garnett equation for the effective transport coefficients in inhomogeneous media. - J. Phys. A: General. Math., 1998, 31, p. 7227-7234. pdf

6. E. Heifets, S. Dorfman, D. Fuks, E.A. Kotomin, and A. Gordon, Atomistic simulation of SrTiO3(001) surface relaxation. - J. Phys.: Cond. Matter, 1998, 10, p. L347-353. pdf

7. R.I. Eglitis, E.A. Kotomin. G. Borstel, and S. Dorfman, Semi-empirical calculations of Nb ion positions in doped KTaO3 crystals. - J. Phys.: Cond. Matter, 1998, 10, p. 6271-6276. pdf

8. E.A. Kotomin, A.I. Popov, and A. Stashans, Computer modelling of radiation damage in cation sublattice of corundum. - Phys. Status Solidi (b), 1998, 207, p. 69-73. pdf

9. R.I. Eglitis, E.A.Kotomin, and G. Borstel, Semi-empirical calculations of hole polarons in MgO and KNbO3 Crystals. - Phys. Status Solidi (b), 1998, 208, p. 15-20. pdf

10. A.V. Puchina, V.E. Puchin, E.A. Kotomin, and M. Reichling, Ab initio study of F centers in CaF2 crystals. - Solid State Commun., 1998, 106, p. 285-288. pdf

11. A.I. Popov and E.A. Kotomin, A simple analysis of the HA centre destruction temperature for doped alkali halides. - Solid State Commun., 1998, 106, p. 289-291. pdf

12. R.I. Eglitis, E.A. Kotomin, and G. Borstel, Quantum Chemical Calculations of KTN Solid Solutions. - Solid State Commun., 1998, 108, p. 333-336. pdf

13. N. Bouchaala, E.A. Kotomin, V.N. Kuzovkov, and M. Reichling, F center aggregation kinetics in low-energy electron irradiated LiF. - Solid State Commun., 1998, 108, p. 629-633. pdf

14. S. Dorfman, D. Fuks, and E.A. Kotomin, Comparative study of (001) surface relaxation for some titanates. - Thin Solid Films, 1998, 318, p. 65-68.

15. E. Heifets, S. Dorfman, D. Fuks, E.A. Kotomin, and A. Gordon, (001) surface structure in SrTiO3 - atomistic study. - Surf. Rev. Letters, 1998, 5, p. 341-346.

16. D. Ochs, M. Brause, S. Krischok, P. Stracke, W. Maus-Friedrichs, V.E. Puchin, A.I. Popov, and V. Kempter, Characterization of LiF and CaF2 surfaces using MIES and UPS (HeI). - J. Electron Spectrosc. Related Phenom., 1998, 88-91, p.725-732. pdf

17. E.A. Kotomin and V.N. Kuzovkov, The microscopic theory of diffusion-controlled defect aggregation. - Comput. Mater. Sci., 1998, 10, p. 22-27.

18. E.A. Kotomin, N.E. Christensen, R.I. Eglitis, and G. Borstel, A comparative study of the electronic and atomic structure of F centers in ferroelectric KNbO3: ab initio and semi-empirical calculations. - Comput. Mater. Sci., 1998, 10, p. 339-345.

19. E.A. Kotomin and A.I. Popov, Radiation-induced point defects in simple oxides. - Nucl. Instr. Meth. Phys. Research B (Proc. Int. Conference on Radiation Effects in Insulators, REI-9, Knoxville, 1997), 1998, 141, p. 1-15. pdf

20. Yu.F. Zhukovskii, M. Alfredsson, K. Hermansson, E. Heifets, and E.A. Kotomin, Ab initio simulations of silver film adhesion on a-Al2O3(0001) and MgO(001) surfaces. - ibid, 1998, p. 73-78.

21. M. Huisinga, N. Bouchaala, R. Bennewitz, E.A. Kotomin, M. Reichling, V.N. Kuzovkov, and W. von Niessen, The kinetics of CaF2 metallization induced by low-energy electron irradiation. - ibid, 1998, p. 79-84. pdf

22. S.A. Chernov, L. Trinkler, and A.I. Popov, Photo-and thermostimulated luminescence of CsI-Tl crystal after UV light irradiation at 0 K. - Radiat. Eff. Def. Solids, 1998, 143, p. 345-355.

23. S. Dorfman, D. Fuks, A. Gordon, E.A. Kotomin, and P. Wyder, Magnetic field tuning of the smart material domain structure. - SPIE Proc., Vol. 3324, 1998, "Smart Structures and Materials" (Symp. SSM'98, San Diego, 1998), p. 276-286.

24. R.I. Eglitis, E.A. Kotomin, A.V. Postnikov, N.E. Christensen, and G. Borstel, First-principles and semi-empirical calculations for the F centers in KNbO3 and Li impurity in KTaO3. - AIP Conf. Proc., Vol. 436, "First Principles Calculations for Ferroelectrics" (Williamsburg Int. Workshop, VA, 1998), 1998, p. 207-216.

25. J.-R. Kalnin and N. Sakss, Influence of inclusions on surface diffusion coefficient in A + B -> 2B reaction rate. - Latv. J. Phys. Techn. Sci., 1998, Nr 1, p. 65-73.

26. J.-R. Kalnin and G. Zvejnieks, Monte Carlo simulations of defect accumulation in one and three dimensions. - Latv. J. Phys. Techn. Sci., 1998, Nr 2, p. 11-18.

1999

1. V.N. Kuzovkov, Aggregation and structure formation in reaction-diffusion processes in chemical systems. - Chapter Nr 8 in: "Aggregation Phenomena in Complex Systems", Eds. J. Schmelzer, G. Röpke, and R. Mahnke, Wiley-VCH: Weinheim, 1999, p. 205-239.

2. V.N. Kuzovkov, O. Kortlüke, and W. von Niessen, Nucleation and island growth kinetics on reconstructing surfaces. - Phys. Rev. Letters, 1999, 83, p. 1636-1639. pdf

3. O. Kortlüke, V.N. Kuzovkov, and W. von Niessen, Global synchronisation via homogeneous nucleation in oscillating surface reaction. - Phys. Rev. Letters, 1999, 83, p. 3089-3092. pdf

4. M.M. Kuklja, E.V. Stefanovich, E.A. Kotomin, A.I. Popov, R. González, and Y. Chen, Ab initio and semi-empirical simulations of H-centers in MgO crystals. - Phys. Rev. B, 1999, 59, p. 1885-1890. pdf

5. R. González, M.A. Monge, J.E. Muńoz-Santiuse, R. Pareja, Y. Chen, E.A. Kotomin, M.M. Kuklja, and A.I.Popov, Photoconversion of F-type centers in MgO crystals. - Phys. Rev. B, 1999, 59, p. 4786-4790. pdf

6. E.A. Kotomin, R.I. Eglitis, A.I. Postnikov, G. Borstel, and N.E. Christensen, First-principles and semi-empirical calculations for bound hole polarons in KNbO3. - Phys. Rev. B, 1999, 60, p. 1-5. pdf

7. M.A. Monge, R. González, J.E. Muńoz-Santiuse, R. Pareja, Y. Chen, M.M. Kuklja, E.A. Kotomin, and A.I. Popov, Photoconversion and dynamic hole recycling in anion vacancies in neutron-irradiated MgO crystals. - Phys. Rev. B, 1999, 60, p. 3787-3791. pdf

8. V.N. Kuzovkov, J. Mai, I.M. Sokolov, and A. Blumen, Front propagation in the one-dimensional autocatalytic A + B -> 2A reaction with decay. - Phys. Rev. E, 1999, 59, p. 2561-2565. pdf

9. O. Kortlüke, V.N. Kuzovkov, and W. von Niessen, Simulation of kinetic oscillations in surface reactions on reconstructing surfaces. - J. Chem. Phys., 1999, 110, p. 11523-11533. pdf

10. Yu.F. Zhukovskii, E.A. Kotomin, P.W.M. Jacobs, A.M. Stoneham, and J.H. Harding, A comparative study of the Ag/MgO (100) and (110) interfaces. - Surf. Sci., 1999, 441, p. 373-383. pdf

11. V.S. Vikhnin, R.I. Eglitis, P.A. Markovin, and G. Borstel, Self-ordered second-component Nb clusters in KNb1-xTaxO3 solid solution and their physical properties. - Phys. Status Solidi (b), 1999, 212, p. 53-63. pdf

12. E. Heifets, E.A. Kotomin, and G.Borstel, Atomistic simulations of the (110) surface relaxation for perovskite titanates. - Surf. Rev. Letters, 1999, 6, p. 1215-1219.

13. V.S.Vikhnin, R.I. Eglitis, P.A. Markovin, and G. Borstel, Self-ordered clusters of second-component in solid solutions on the basis of ferroelectric perovskites - Nb clusters and single Nb ion in KTaO3. - Inorg. Materials, 1999, 35, p. 823-827.

14. V.S. Vikhnin, H. Liu, W. Jin, S. Kapphan, R. Eglitis, and D. Usvyat, Critical effects in optical response due to charge transfer vibronic excitons and their structure in perovskite-like systems. - J. Luminesc., 1999, 83-84, p. 109-113.

15. M.A. Monge, R. González, A.I. Popov, R. Pareja, Y. Chen, E.A. Kotomin, and M.M. Kuklja, The dynamics of the hydride ion in MgO crystals. - Defect & Diffusion Forum, 1999, 169-170, p. 1-11. pdf

16. R.I. Eglitis, A.V. Postnikov, and G. Borstel, Semiempirical Hartree-Fock calculations for single and interacting Li impurities in KTaO3. - Ferroelectrics (Proc. Asian Meeting on Ferroelectrics, Singapore, 1999), 1999, 229, p. 63-67.

17. R.I. Eglitis, E.A. Kotomin, A.V. Postnikov, N.E. Christensen, G. Borstel, and M.R. Philpott, Computer simulations of defects in perovskites KNbO3 crystals. - ibid,, 1999, p. 69-75.

18. D.K. Millers, L.G. Grigorjeva, and E.A. Kotomin, Primary radiation defect creation and separation in AgBr. - Radiat. Eff. Def. Solids (Proc. Int. Conf. on Defects in Ionic Materials, ICDIM'98, Keele, 1998), 1999, 150, p. 185-191.

19. P.W.M. Jacobs, E.A. Kotomin, and R.I. Eglitis, Semi-empirical INDO and shell model calculations for perovskites. - ibid, 1999, p. 243-247.

20. H.M. Yohum, K.B. Ucer, R.T. William, P.A. Sheldon, A. Nagirnyi, V. Denks, L.G. Grigorjeva, D.K. Millers, and E.A. Kotomin, Short- pulse excitation and spectroscopy of KNbO3, LiNbO3, and KTiPO4. - ibid, 1999, p. 271-276.

21. J.-R. Kalnin, Effective diffusion coefficient in one-dimensional inhomogeneous model with periodically distributed inclusions. - Comput. Model. New Technol. (Latvia), 1999, 3, p. 25-32.

2000

1. Yu.F. Zhukovskii, E.A. Kotomin, P.W.M. Jacobs, and A.M. Stoneham, Ab initio modeling of metal adhesion on oxide surfaces with defects. - Phys. Rev. Letters, 2000, 84, p. 1256-1259. pdf

2. D. Fuks, S. Dorfman, E.A. Kotomin, Yu.F. Zhukovskii, and A.M. Stoneham, Theoretical analysis of the growth mode for thin metallic films on oxide substrates. - Phys. Rev. Letters, 2000, 85, p. 4333-4336. pdf

3. M.A. Monge, A.I. Popov, C. Ballesteros, R. González, Y. Chen, and E.A. Kotomin, Formation of anion vacancy cluster and nano cavities in thermochemically reduced MgO single crystals. - Phys. Rev. B, 2000, 62, p. 9299-9304. pdf

4. G. Zvejnieks and V.N. Kuzovkov, Monte Carlo simulations of the periodically forced autocatalytic A + B -> 2B reaction. - Phys. Rev. E, 2000, 61, p. 4593-4598. pdf

5. E. Heifets, E.A. Kotomin, and J. Maier, Semi-empirical simulations of surface relaxation for perovskite titanates. - Surf. Sci., 2000, 462, p. 19-36. pdf

6. Yu.F. Zhukovskii, E.A. Kotomin, P.W.M. Jacobs, A.M. Stoneham, and J.H. Harding, Modelling of silver adhesion on MgO(100) surface with defects. - J. Phys.: Cond. Matter, 2000, 12, p. 55-66. pdf

7. P.W.M. Jacobs, E.A.Kotomin, and R.I.Eglitis, Semi-empirical defect calculations for the perovskite KNbO3, - J. Phys.: Cond. Matter, 2000, 12, p. 569-574. pdf

8. R.I. Eglitis, E.A. Kotomin, and G. Borstel, Quantum chemical modelling of perovskite solid solutions. - J. Phys.: Cond. Matter, 2000, 12, p. L431-L434. pdf

9. E.A. Kotomin, R.I. Eglitis, and G. Borstel, Quantum chemical modelling of electron polarons and excitons in ABO3 perovskites. - J. Phys.: Cond. Matter, 2000, 12, p. L557-562. pdf

10. E. Heifets and E.A. Kotomin, Atomistic simulation of SrTiO3 and BaTiO3 (110) surface relaxations. - Thin Solid Films, 2000, 358, p. 1-5. pdf

11. E. Heifets, E.A. Kotomin, and P.W.M. Jacobs, Calculations of the Atomic Structure of KNbO3(100) Surface. - Thin Solid Films, 2000, 374, p.64-69. pdf

12. S.V. Izvekov, M.R. Philpott, and R.I. Eglitis, Ab initio simulation of metal cluster surrounded by electrolyte, - J. Electrochem. Soc., 2000, 147, p. 2273-2278. pdf

13. R.I. Eglitis, S.V. Izvekov, and M.R. Philpott, Metal dissolution in aqueous electrolyte. Semi-empirical Hartree-Fock and ab initio MD calculations. - Comput. Mater. Sci. (Proc. E-MRS, Strasbourg, 2000), 2000, 17, p. 275-278.

14. E.A. Kotomin, R.I. Eglitis and G. Borstel, Quantum chemical modelling of point defects in KNbO3 perovskite crystals. - ibid, 2000, p. 290-298.

15. M.A. Monge, R. González, J.E. Muńoz-Santiuste, R. Pareja, Y. Chen, E.A. Kotomin, and A.I. Popov, Photoconversion of F+ centers in neutron-irradiated MgO. - Nucl. Instr. Meth. Phys. Research B (Proc. Int. Conf. on Radiation Effects in Insulators, REI-10, Jena, 1999), 2000, 166-167, p. 220-224. pdf

16. E.A. Kotomin, R.I. Eglitis, G. Borstel, L.G. Grigorjeva, D.K. Millers, and V. Pankratov, Theoretical and experimental study of radiation defects in KNbO3 perovskite crystals. - ibid, p. 299-304.

17. A.I. Popov and E. Balanzat, Low temperature X-ray luminescence of KNbO3 crystals. - ibid, 2000, p. 305-308. pdf

18. A.I. Popov and E. Balanzat, F center production in CsI and CsI-Tl crystals under Kr ion irradiation at 15 K. - ibid, 2000, p. 545-549. pdf

19. G. Szenes, F. Pászti, A. Péter  and A.I. Popov, Tracks induced in TeO2 by heavy ions at low velocities. - ibid, 2000, p. 954-958. pdf

20. A.V. Postnikov, R.I. Eglitis, V.Cauciuc, and G. Borstel, First-principles simulations of ferroelectric oxides. - Ferroelectrics, 2000, 236, p. 47-58.

21. G. Borstel, E.A. Kotomin, R.I. Eglitis, and E.Heifets, Computer modelling of defects and surfaces in advanced perovskite ferroelectrics. - Japan. J. Appl. Phys., 2000, 39, p. 24-28.

22. G. Borstel, E.A. Kotomin, R.I. Eglitis, and E. Heifets, Computer modelling of point defects, impurity self-ordering and surfaces in advanced perovskite ferroelectrics. - Acta Physica Polonica, 2000, 98, p. 469-481.

23. N.E. Christensen, E.A. Kotomin, R.I. Eglitis, A.V. Postnikov, D.L. Novikov, S. Tinte, M.G. Stachiotti, and C.O. Rodriguez, Theoretical modelling of KNbO3 perovskites without and with defects. - Proc. NATO Advanced Research Workshop, "Defects and Surface-Induced Effects in Advanced Perovskites" (ARW, Riga, 1999), 2000, p. 3-16.

24. E.A. Kotomin, E. Heifets, W.A. Goddard, P.W.M. Jacobs, and G. Borstel, Theoretical simulations of surface relaxation for perovskite titanates. - ibid, 2000, p. 209-220.

25. S. Piskunov, Yu.F. Zhukovskii, E.A. Kotomin, and Yu.N. Shunin, Hartree-Fock calculations for a cubic SrTiO3 crystal. - Comput. Model. New Technol. (Latvia), 2000, 4(2), p. 7-17.

26. Yu.F. Zhukovskii, O. Sychev, P.W.M. Jacobs, and Yu.N. Shunin, DFT simulations of the interaction between oxygen and an Al(111) substrate. - ibid, 2000, p. 18-40.

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