2003 

1. "Computational Materials Science": NATO Science Series, III: Computer and Systems Sciences, Vol. 187; Eds. C.R.A. Catlow and E.A. Kotomin, IOS Press, 2003 (E.A. Kotomin, R.I. Eglitis, G. Borstel, and P.W.M. Jacobs, Modelling of point defects, polarons and exitons in ferroelectric perovskites (review), p. 291-307). pdf (5 Mb)

2. R.A. Evarestov, S. Piskunov, E.A. Kotomin, and G. Borstel, Single impurities in insulators: ab initio study of Fe-doped SrTiO3. - Phys. Rev. B, 2003, 67, 064101 (p. 1-9). pdf

3. B. Herschend, K. Hermansson, M. Alfredsson, Yu.F. Zhukovskii, E.A. Kotomin, and P.W.M. Jacobs, Characterization of the metal-ceramic bonding in the Ag/MgO(100) interface from ab initio calculations. - J. Phys. Chem. B, 2003, 107, p. 11893-11899. pdf

4. Yu.F. Zhukovskii, P.W.M. Jacobs, and M. Causá, On the mechanism of the interaction between oxygen and close-packed single-crystal aluminum surfaces. - J. Phys. Chem. Solids, 2003, 64, p. 1317-1331. pdf

5. G. Borstel, R.I. Eglitis, E.A. Kotomin, and E. Heifets, Modelling of defects and surfaces in perovskite ferroelectrics. – Phys. Status Solidi (b), 2003, 236, p. 253-264. pdf

6. E.A. Kotomin, V.N. Kuzovkov, G. Zvejnieks, Yu.F. Zhukovskii, D. Fuks, S. Dorfman, and A.M. Stoneham, The kinetic MC modelling of reversible pattern formation in initial stages of thin metallic film growth on crystalline substrates. – Solid State Commun., 2003, 125, p. 463-467. pdf

7. R.I. Eglitis, V.A. Trepakov, S.E. Kapphan, and G. Borstel, Quantum chemical modelling of “green” luminescence in self-activated perovskite-type oxides. – Solid State Commun., 2003, 126, p. 301-304. pdf

8. R.A. Evarestov, E.A. Kotomin, E. Heifets, J. Maier, and G. Borstel, Ab initio Hartree-Fock calculations of LaMnO3(110) surfaces. – Solid State Commun., 2003, 127, p. 367-371. pdf

9. E.A. Kotomin, E. Heifets, J. Maier, and W.A. Goddard III, Atomistic simulations of the LaMnO3(110) polar surface. - Phys. Chem. & Chem. Phys., 2003, 5, 4180-4184 pdf

10. A. Gunhold, L. Beuermann, K. Gömann, G. Borchardt, V. Kempter, W. Maus-Friedrichs, S. Piskunov, E.A. Kotomin, and S. Dorfman, Study of the electronic and atomic structure of thermally treated SrTiO3(110) surfaces. – Surf. Interf. Analysis, 2003, 35, p. 998–1003 pdf

11. R.I. Eglitis, E.A. Kotomin, G. Borstel, S.E. Kapphan, and V.S. Vikhnin, Semi-empirical calculations of the electronic and atomic structure of polarons and excitons in ABO3 perovskite crystals. – Comput. Mater. Sci., 2003, 27, p. 81-86. pdf

12. V.S. Vikhnin, S.E. Kapphan, I.L. Kislova, R.I. Eglitis, and P.A. Markovin, Manifestation of polaronic states in ferroelectric relaxor PMN. – Ferroelectrics, 2003, 285, p. 291-302. pdf

13. E.A. Kotomin and Yu.F. Zhukovskii, Ab initio modelling of metal adhesion to ceramics. - Defect & Diffusion Forum, 2003, 218-220, p. 67-78.

14. E.A. Kotomin, J. Maier, Yu.F. Zhukovskii, D. Fuks, and S. Dorfman, Ab initio modelling of silver adhesion on the corundum (0001) surface - Mater. Sci. & Eng. C, 2003, 23, p. 247-252.

15. R.I. Eglitis, E. Heifets, E.A. Kotomin, J. Maier, and G. Borstel, First-principles calculations of perovskite thin films. – Mater. Sci. Semicond. Processing, 2003, 72, p. 129-134.

16. R.I. Eglitis, D. Fuks, S. Dorfman, E.A. Kotomin, and G. Borstel, Large-scale modelling of the phase transitions in KTa1-xNbxO3 perovskite solid solutions. – Mater. Sci. Semicond. Processing, 2003, p. 153-157.

17. O. Entin-Wohlman, A. Aharony, and V. Kashcheyevs, Quantized adiabatic quantum pumping due to interference. – J. Phys. Soc. Jpn, 2003, 72A, p. 77-82.

18. O. Entin-Wohlman, A. Aharony, and V. Kashcheyevs, Adiabatic quantum pumping of coherent electrons. - Turk. J. Phys., 2003, 27, p. 371-381.

19. R.I. Eglitis, E.A. Kotomin, G. Borstel, and V.S. Vikhnin. Quantum chemical modeling of electron and hole polarons in ABO3 perovskites. - AIP Conf. Proc., Vol. 677, 2003, p. 205-209.

20. E. Heifets, R. I. Eglitis, E. A. Kotomin, W.A. Goddard III, and G. Borstel, Calculations of perovskite polar surface structures. - AIP Conf. Proc., Vol. 677, 2003, p. 210-219.

21. R. I. Eglitis, D. Fuks, S. Dorfman, E. A. Kotomin, G. Borstel, and V.A. Trepakov. Large-scale quantum chemical modeling of the phase transitions in KNT solid solutons. - AIP Conf. Proc., Vol. 677, 2003, p. 231-241.

22. Yu.F. Zhukovskii, E.A. Kotomin, and P.W.M. Jacobs, Large scale computer simulations of metal-oxide interfaces with defects. – SPIE Proc., Vol. 5122, 2003, p. 104-111.

23. G. Borstel, R.I. Eglitis, and E.A. Kotomin, Computer modelling of point defects, polarons and excitons in perovskite ferroelectrics. – SPIE Proc., 2003, p. 258-268.

24. S. Piskunov, R.A. Evarestov, R.I. Eglitis, E.A. Kotomin, and G. Borstel, Large scale first-principles calculations of Fe-doped SrTiO3. - SPIE Proc., 2003, p. 276-284.

25. Yu.F. Zhukovskii, A. Kovalevska, P.W.M. Jacobs, and Yu.N. Shunin, DFT simulations on a regular O/Al(001) interface. - Comput. Model. New Technol. (Latvia), 2003, 7(1), p. 7-17.

26. P.W.M. Jacobs, Yu.F.Zhukovskii, A. Kovalevska, and Yu.N. Shunin, DFT simulations of the interaction between oxygen and a stepped Al(111) substrate. - Comput. Model. New Technol. (Latvia), 2003, p. 18-23.

27. S. Piskunov, E. Heifets, E.A. Kotomin, and Yu.N. Shunin, B3PW and B3LYP exchange-correlation techniques in CRYSTAL computer code: the case of ABO3 perovskites. - Proc. Int. Conf. "Information Technologies and Management" (IT&M, Riga, 2003), 2003, p. 70-81.

28. O. Sychev, G. Borstel, Yu.F. Zhukovskii, E.A. Kotomin, and Yu.N. Shunin, DFT simulations of the Cu/MgO(001) interface. – Proc. Int. Conf. "Information Technologies and Management" (IT&M, Riga, 2003), 2003, p. 82-94.

29. Yu. Mastrikov, Yu.F. Zhukovskii, E.A. Kotomin, and Yu.N. Shunin, Hartree-Fock simulation on the AgCl(111)/a-Al2O3 (0001) interface. - Proc. Int. Conf. "Information Technologies and Management" (IT&M, Riga, 2003), 2003, p. 95-98.

30. Yu.N. Shunin, K. Budilov, Yu.F. Zhukovskii, O. Sychev, and G. Borstel, Electronic and elastic properties of Cu-interconnects. - Proc. Int. Conf. "Information Technologies and Management" (IT&M, Riga, 2003), 2003, p. 99-110.

31. A. Kovalevska, Yu.F. Zhukovskii, P.W.M. Jacobs, and Yu.N. Shunin, On the mechanism of interaction between oxygen and regular Al(111) surface. - Proc. Int. Conf. "Information Technologies and Management" (IT&M, Riga, 2003), 2003, p. 111-122.