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About LASC
  1. A. Kuzmin, Latvian SuperCluster (LASC),
    PowerPoint Presentation.
    Download
  2. A. Kuzmin, Cluster approach to high performance computing,
    Comput. Model. New Technol. 7 (2003) 7-15.
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  3. A. Kuzmin, High-performance computing: application to ab-initio simulations of x-ray absorption spectra from nanoparticles,
    in Proc. 1st Int. Conf. "Information Technologies and Management", April 16-17, 2003 (Information System Institute, Riga, Latvia, 2003) pp. 44-52.
    Download
  4. A. Kuzmin, Latvian SuperCluster - LASC: recent developments,
    in Proc. 2st Int. Conf. "Information Technologies and Management", April 15-16, 2004 (Information System Institute, Riga, Latvia, 2004) pp. 36-42.
    Download
  5. A. Kuzmin, Teaching cluster computing at Latvian University,
    in Proc. 3st Int. Conf. "Information Technologies and Management", April 14-15, 2005 (Information System Institute, Riga, Latvia, 2005).
    Download
  6. A. Kuzmin, Load-balancing technology in cluster computing,
    in Proc. 4st Int. Conf. "Information Technologies and Management", April 11-12, 2006 (Information System Institute, Riga, Latvia, 2006).
    Download
  7. A. Kuzmin, Application of cluster computing in materials science,
    Latvian J. Phys. Tech. Sci. 2 (2006) 7-14.
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Using LASC
2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015

2003
  1. Yu.F. Zhukovskii, E.A. Kotomin and P.W.M. Jacobs, Large scale computer simulations of metal-oxide interfaces with defects, Proc. SPIE, Vol. 5122, "Advanced optical materials", (AOMD3, Riga, August, 2002) 2003, p. 104-111.
  2. S. Piskunov, R.A. Evarestov, R.I. Eglitis, E.A. Kotomin and G. Borstel, Large scale first-principles calculations of Fe-doped SrTiO3, Proc. SPIE, "Advanced optical materials", (AOMD3, Riga, August, 2002) 2003, p. 276-284.
  3. S. Piskunov, E. Heifets, R.I. Eglitis and G. Borstel, Bulk properties of SrTiO3, BaTiO3 and PbTiO3 perovskites: an ab initio HF/DFT study, Comput. Mater. Sci. 29 (2003) 165-178.
  4. Yu.N. Shunin, K. Budilov, Yu.F. Zhukovskii, G. Borstel and O. Sychev, Electronic and elastic properties of Cu-interconnects, in Proc. 1st Int. Conf. "Information Technologies and Management", April 16-17, 2003 (Information System Institute, Riga, Latvia, 2003) pp. 99-111.
  5. O. Sychev, Yu.F. Zhukovskii, E.A. Kotomin and Yu.N. Shunin, DFT simulations of the Cu/MgO(001) interface, in Proc. 1st Int. Conf. "Information Technologies and Management", April 16-17, 2003 (Information System Institute, Riga, Latvia, 2003) pp. 82-94.
  6. Yu.A. Mastrikov, Yu.F. Zhukovskii, E.A. Kotomin and Yu.N. Shunin, Hartree-Fock simulation on the AgCl(111)/Al2O3(0001) interface, in Proc. 1st Int. Conf. "Information Technologies and Management", April 16-17, 2003 (Information System Institute, Riga, Latvia, 2003) pp. 95-98.
  7. 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, in Proc. 1st Int. Conf. "Information Technologies and Management", April 16-17, 2003 (Information System Institute, Riga, Latvia, 2003) pp. 70-81.
  8. 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, in Proc. 1st Int. Conf. "Information Technologies and Management", April 16-17, 2003 (Information System Institute, Riga, Latvia, 2003) pp. 112-124.
  9. 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 67 (2003) 064101:1-9.
  10. Yu.F. Zhukovskii, P.W.M. Jacobs and M. Causa, On the mechanism of the interaction between oxygen and close-packed single-crystal aluminum surfaces, J. Phys. Chem. Solids 64 (2003) 1317-1331.
  11. 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. 7 (2003) 7-17.
  12. 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. 7 (2003) 18-23.

2004
  1. S. Piskunov, E. Heifets, R.I. Eglitis and G. Borstel, Bulk properties of SrTiO3, BaTiO3 and PbTiO3 perovskites: an ab initio HF/DFT study, Comput. Mater. Sci. 29 (2004) 165-178.
  2. A. Kuzmin, J. Purans and G. Moreau, Full multiple scattering analysis of x-ray absorption near edge structure at the Eu L3-edge in EuO, J. Alloys Compd. 374 (2004) 89-92.
  3. J.Gaidelene, A.Kuzmin and J.Purans, Oxygen K-edge x-ray absorption near-edge structure in crystalline and amorphous molybdenum trioxides, J. Phys.: Condens. Matter 16 (2004) 6619-6625.
  4. J. Gaidelene, R. Kalendarev, A. Kuzmin, J. Purans, EXAFS study of mixed nickel molybdenum oxide thin films at the Ni and Mo K-edges, Nucl. Instrum. Methods Phys. Res. A 531 (2004) 321-326.
  5. Yu. Zhukovskii, O. Sychev, E.A. Kotomin, G. Borstel and Yu. Shunin, DFT modeling of transition metal adhesion on the MgO(001) surface, in Proc. 2st Int. Conf. "Information Technologies and Management", April 15-16, 2004 (Information System Institute, Riga, Latvia, 2004) p. 78-91.
  6. S. Piskunov, E.A. Kotomin, E. Heifets and Yu.N. Shunin, The electronic structure of SrTiO3, BaTiO3, and PbTiO3 perovskite (001) surfaces: ab initio DFT/B3PW calculations. in Proc. 2st Int. Conf. "Information Technologies and Management", April 15-16, 2004 (Information System Institute, Riga, Latvia, 2004) p. 92-117.
  7. Yu. A. Mastrikov, Yu. Zhukovskii, E.A. Kotomin and Yu. Shunin, Diffusion of silver ions on the AgCl(111)/alpha-Al2O3(0001) interface: first principles simulation, in Proc. 2st Int. Conf. "Information Technologies and Management", April 15-16, 2004 (Information System Institute, Riga, Latvia, 2004) p. 118-125.

2005
  1. D. Fuks, S. Dorfman, S. Piskunov and E.A. Kotomin, Ab initio thermodynamics of BacSr1-cTiO3 solid solutions, Phys. Rev. B 71 (2005) 014111:1-9.
  2. S. Piskunov, E. Heifets, E.A. Kotomin, J. Maier, R.I. Eglitis and G. Borstel, Hybrid DFT calculations of the atomic and electronic structure for ABO3 perovskite (001) surfaces, Surf. Sci., 2005, 575, p. 75-88.
  3. J. Carrasco, F. Illas, N. Lopez, E.A. Kotomin, Yu.F. Zhukovskii, S. Piskunov, J. Maier and K. Hermansson, First principles simulations of F center in SrTiO3 perovskite, Phys. Stat. Solidi (c), 2005, 2, p. 153-158.
  4. Yu.F. Zhukovskii and E.A. Kotomin, Coin metal adsorption on defective MgO(001) surface: ab initio study. Phys. Stat. Solidi (c), 2005, 2, p. 347-350.
  5. Yu.F. Zhukovskii, E.A. Kotomin, Yu. Mastrikov and J. Maier, Ab initio simulations on AgCl(111) surface and AgCl(111)/a-Al2O3(0001) interface, Comput. Mater. Sci., 2005, 33, p. 276-281.
  6. S. Piskunov, E.A. Kotomin, D. Fuks and S. Dorfman, Ab initio calculations of the atomic and electronic structure of layered Ba0.5Sr0.5TiO3 structures, Mater. Sci. & Eng. B (Proc. Spring EMRS, Strasbourg, 2004), 2005, 118, p. 15-18.
  7. Yu.F. Zhukovskii, D. Fuks, E.A. Kotomin and S. Dorfman, Ab initio thermodynamics for the growth of ultra-thin Cu film on a perfect MgO(001) surface, Mater. Sci. & Eng. C (Proc. Spring EMRS, Strasbourg, 2004), 2005, in press
  8. S. Dorfman, S. Piskunov, E.A. Kotomin and D. Fuks, Electronic properties of layered Ba0.5Sr0.5TiO3 heterostructure: ab initio hybrid density functional calculations, Phys. Scripta (Proc. Int. Meeting on Applied Physics, Badajos, 2003), 2005, T118, p. 276�279.
  9. Yu.F. Zhukovskii, S. Piskunov, E.A. Kotomin, O. Sychev and G. Borstel, Ab initio modeling of copper adhesion on regular BaTiO3(001) surfaces, Microelectronic Eng., (Proc. Microelectronics Symposium, Cracow, 2004), 81, 2005, p. 467-471.
  10. S. Piskunov, E.A. Kotomin and E. Heifets, The electronic and atomic structure of SrTiO3, BaTiO3, and PbTiO3 (001) surfaces: Ab initio DFT/HF hybrid calculations, Microelectronic Eng., (Proc. Microelectronics Symposium, Cracow, 2004), 81, 2005, p. 472-477.
  11. S. Piskunov, S. Dorfman, D. Fuks and E.A. Kotomin, BacSr1-cTiO3 perovskite solid solutions: Thermodynamics from ab initio electronic structure calculations, Microelectronic Eng., (Proc. Microelectronics Symposium, Cracow, 2004), 81, 2005, p. 478-484.
  12. E.A. Kotomin, Yu. Mastrikov, D. Gryaznov and Yu.N. Shunin, Ab initio calculations of the atomic and electronic structure of ABO3 perovskite surfaces, Proc. 3. Int. Conf. "Information Technologies and Management" (IT&M, Riga, 2005), 2005, in press.
  13. Yu.F. Zhukovskii, R.A. Evarestov, E.A. Kotomin, Yu. Mastrikov, S. Piskunov and Yu.N. Shunin, The simplest defect in perovskite SrTiO3 crystals: atomic and electronic structure of a single F-center, Proc. 3. Int. Conf. "Information Technologies and Management" (IT&M, Riga, 2005), 2005, in press.
  14. G. Dalba, P. Fornasini, A. Kuzmin, F. Monti, A. Sanson, O. Sipr and F. Rocca, XANES and EXAFS modelling of configurational disorder in silver borate glasses, Physica Scripta T115 (2005) 149-151.
  15. E. Avendano, A. Kuzmin, J. Purans, A. Azens, G.A. Niklasson and C.G. Granqvist, Changes in the local structure of nanocrystalline electrochromic films of hydrated nickel vanadium oxide upon ozone-induced coloration, Physica Scripta T115 (2005) 464-466.
  16. A. Kuzmin, J. Purans and R. Kalendarev, Ab initio calculations of the Ni K-edge XANES in NicMg1-cO solid solutions, Phys. stat. sol. (c) 2 (2005) 665-668.
  17. A. Gulans, R.A. Evarestov, I. Tale and C.C. Yang, Ab initio calculations of charged point defects in GaN, Phys. Stat. Sol. (c) 1 (2005) 507.
  18. A. Gulans, R.A. Evarestov, I. Tale and C.C. Yang, LCAO calculation of neutral defects in GaN, Phys. Stat. Sol. (c) 7 (2005) 2525.

2006
  1. A. Kuzmin, G. Dalba, P. Fornasini, F. Rocca and O. Šipr, X-ray absorption spectroscopy of strongly disordered glasses: local structure around Ag ions in g-Ag2O�nB2O3, Phys. Rev. B 73 (2006) 174110:1-12.
  2. Yu.F. Zhukovskii, P. Balaya, E.A. Kotomin, and J. Maier, Evidence for interfacial-storage anomaly in nanocomposites for lithium batteries from first-principles simulations. - Phys. Rev. Letters, 2006, 96, 058302 (p. 1-4).
  3. J. Carrasco, F. Illas, N. Lopez, E.A. Kotomin, Yu.F. Zhukovskii, R.A. Evarestov, Yu.A. Mastrikov, S. Piskunov, and J. Maier, First principles calculations of atomic and electronic structure of F-center in bulk and on the (001) surface of SrTiO3. - Phys. Rev. B, 2006, 73, 064106 (p. 1-11).
  4. D. Fuks, E.A. Kotomin, Yu.F. Zhukovskii, and A.M. Stoneham, Size and shape of three-dimensional Cu clusters on a MgO(001) substrate: Combined ab initio and thermodynamic approach. - Phys. Rev. B, 2006, 74, 115418 (p. 1-6).
  5. D. Fuks, Yu.F. Zhukovskii, E.A. Kotomin, and D.E. Ellis, Metal film growth on regular and defective MgO(001) surface: A comparative ab initio simulation and thermodynamic study. - Surf. Sci., 2006, 600, p. L99-L104.
  6. R.A. Evarestov, E.A. Kotomin, and Yu.F. Zhukovskii, DFT study of a single F-center in cubic SrTiO3 perovskite. - Intern. J. Quant. Chem., 2006, 106, p. 2173-2183.
  7. E.E. Tornau, V. Petrauskas, and G. Zvejnieks, Surface phase transitions at O and CO catalytic reaction on Pd(111). - Catal. Today, 116, p. 62-68.
  8. E. Heifets, E.A. Kotomin, and V.A. Trepakov, Calculations for antiferrodistortive phase of SrTiO3 perovskite: hybrid density functional study. - J. Phys.: Cond. Matter, 2006, 18, p. 4845-4851.
  9. Yu.F. Zhukovskii, A.I. Popov, C. Balasubramanian, and S. Bellucci, Structural and electronic properties of single-walled AlN nanotubes of different chiralities and sizes. - J. Phys.: Cond. Matter, 2006, J. Phys.: Cond. Matter, 2006, 18, p.S2045-S2054.
  10. R.I. Eglitis, H. Shi, and G. Borstel, Ab initio calculations of the BaF2 bulk and surface F centres - J. Phys.: Cond. Matter, 2006, 18, p. 8367-8381.
  11. D. Fuks, L. Bakaleinikov, E.A. Kotomin, J. Felsteiner, A. Gordon, R.A. Evarestov, D. Gryaznov, and J. Maier, Thermodynamic stability and disordering in LacSr1-cMnO3 solid solutions. - Solid State Ionics (Proc. 15th Int. Conference SSI'2005, Baden-Baden, 2005), 2006, 177, p. 217-222.
  12. G. Zvejnieks, V.N. Kuzovkov, V. Petrauskas, and E.E. Tornau, Modelling of phase transitions and reaction at CO adsorption on oxygen precovered Pd (111). - Appl. Surf. Sci. (Proc. ICTF13/ACSIN8, Stockholm, 2005), 2006, 252, p. 5395-5398.
  13. P. Balaya, A.J. Bhattacharyya, J. Jamnik, Yu.F. Zhukovskii, E.A. Kotomin, and J. Maier, Nano-ionics in the context of lithium batteries. - J. Power Sources, 2006 (Proc. Int. Conf. Materials for Advanced Technologies, Singapore, 2005), 159, p. 171-178.
  14. S. Piskunov, E.A. Kotomin, Yu.F. Zhukovskii, E. Heifets, and D.E. Ellis, Adsorption of atomic and molecular oxygen on the SrTiO3(001) surfaces: Predictions by means of hybrid density functional calculations. - MRS Proc. (Fall MRS, Boston, MA, 2005), 2006, 894, LL08-05 (p. 1-6).
  15. E.A. Kotomin, Yu.F. Zhukovskii, Yu.A. Mastrikov, and J. Maier, First-Principles modeling of oxide surfaces and their reactivity. - Latv. Journ. Phys. and Tech. Sci. (Proc. 2nd FMNT conference, Riga, Latvia, 2006), 2006, 2, p. 127-140.
  16. V. Igochine, O. Dumbrajs, D. Constantinescu, H. Zohm, G. Zvejnieks, the ASDEX Upgrade Team, Stochastization as a possible cause for fast recombination during MHD mode activity in the ASDEX Upgrade tokamak - Nucl. Fusion 2006, 46, p. 741-751.

2007
  1. J. Purans, G. Dalba, P. Fornasini, A. Kuzmin, S. De Panfilis and F. Rocca, XAFS and XRD studies with subpicometer accuracy: The case of ReO3, AIP Conf. Proc. 882 (2007) 422-424.
  2. V. Efimov, E. Efimova, D. Karpinskii, D.I. Kochubey, V. Kriventsov, A. Kuzmin, S. Molodtsov, V. Sikolenko, S. Tiutiunnikov, I.O. Troyanchuk, A.N. Shmakov and D.Vyalikh, XAFS and neutron diffraction study of the La1-xSrxCoO3, Phys. stat. sol. (c) 4 (2007) 805-808.
  3. J. Purans, A. Kuzmin, E. Cazzanelli and G. Mariotto, Disorder-induced Raman scattering in rhenium trioxide ReO3, J. Phys.: Condens. Matter 19 (2007) 226206.
  4. D. Chen, J. Zhong, W. Chu, Z. Wu, A. Kuzmin, N. Mironova-Ulmane and A. Marcelli, Structural disorder and electronic hybridization in NicMg1-cO solid solutions probed by XANES at the oxygen K-edge, J. Phys.: Condens. Matter 19 (2007) 356219 (11pp).
  5. E. Heifets, S. Piskunov, E.A. Kotomin, Yu.F. Zhukovskii, and D.E. Ellis, Electronic structure and thermodinamic stability of double-layered SrTiO3(001) surfaces: Ab initio simulations. - Phys. Rev. B, 2007, 75, 115417 (p. 1-13).
  6. S. Piskunov, E. Spohr, T. Jacob, E.A. Kotomin, and D.E. Ellis, Electronic and magnetic structure of La0.875Sr0.125MnO3 calculated by means of hybrid density functional theory. - Phys. Rev. B, 2007, 76, 012410 (p. 1-4).
  7. H. Shi, R.I. Eglitis, and G. Borstel, Ab initio calculations of hydrogen centres in CaF2 and BaF2. - J. Phys.: Cond. Matter, 2007, 19, 056007 (p. 1-13).
  8. E.A. Kotomin, R.W. Grimes, Yu. Mastrikov, and N.J. Ashley, Atomic scale DFT simulations of point defects in uranium nitride. - J. Phys.: Cond. Matter, 2007, 19, 106208 (p. 1-9).
  9. R.I. Eglitis, First-principles calculations of BaZrO3(001) and (011) surfaces. - J. Phys.: Cond. Matter, 2007, 19, 356004 (p. 1-12).
  10. Yu.F. Zhukovskii, N. Pugno, A.I. Popov, C. Balasubramanian, and S. Bellucci, Influence of F centers on structural and electronic properties of AlN single-walled nanotubes. - J. Phys.: Cond. Matter, 2007, 19, 395021 (p. 1-18).
  11. Yu.F. Zhukovskii, E.A. Kotomin, R.A. Evarestov, and D.E. Ellis, Periodic models in quantum chemical simulations of F centers in crystalline metal oxides (review). - Intern. J. Quant. Chem., 2007, 107, p. 2956-2985
  12. H. Shi, R.I. Eglitis, and G. Borstel, Ab initio calculations of the oxygen-vacancy dipoles and M-centers in CaF2. - Comput. Mater. Sci., 2007, 39, p. 430-436.
  13. E.M. Fernandez, R.I. Eglitis, G. Borstel, and L.C. Balbas, Ab initio calculations of H2O and O2 adsorption on Al2O3 substrates. - Comput. Mater. Sci., 2007, 39, p. 587-592.
  14. V.N. Kuzovkov, W. von Niessen, and O. Kortluke, Theoretical description of oscillating surface reaction: a comparison of mean field, stochastic and simulation methods. - Proc. 4. Int. Conf. "Information Technologies and Management" (IT&M, Riga, 2006), 2007, p. 45-57.
  15. A. Gulans and I. Tale, Ab initio calculation of wurtzite-type GaN nanowires, Physica status solidi (c) 4, 1197 (2007).
  16. M. Vracar, A. Kuzmin, R. Merkle, J. Purans, E. A. Kotomin, J. Maier and O. Mathon, Structural studies of Sr(FexTi1-x)O3-δ solid solutions by XAS, XRD and vibrational spectroscopy, Phys. Rev. B Phys. Rev. B 76 (2007) 174107:1-12.
  17. A. Kuzmin, S. Larcheri and F. Rocca, Zn K-edge XANES in nanocrystalline ZnO, J. Phys.: Conf. Series 93 (2007) 012045 (6 pp).
  18. S. Piskunov, A. Gopejenko, E.A. Kotomin, Yu.F. Zhukovskii, and D.E. Ellis, Atomic and electronic structure of perfect and defective PbZrO3 perovskite: hybrid DFT calculations of cubic and orthorhombic phases. - Comput. Mater. Sci. 41 (2007) 195-201.

2008
  1. S. Piskunov, E. Heifets, T. Jacob, E.A. Kotomin, D.E. Ellis, and E. Spohr, Electronic structure and thermodynamic stability of LaMnO3 and La1-xSrxMnO3 (001) surfaces: Ab initio calculations. - Phys. Rev. B, 2008, 78, 121406 (p. 1-4).
  2. R.A. Evarestov, A.V. Bandura, M.V. Losev, E.A. Kotomin, Yu.F. Zhukovskii, and D. Bocharov, A first principles DFT study in UN bulk and (001) surface: comparative LCAO and PW calculations. - J. Comput. Chem., 2008, 29, p. 2079-2087.
  3. E.A. Kotomin, S. Piskunov, Yu.F. Zhukovskii, R.I. Eglitis, A. Gopejenko, and D.E. Ellis, The electronic properties of an oxygen vacancy at ZrO2-terminated (001) surfaces of cubic PbZrO3: Computer simulations from the first principles. - Phys. Chem. & Chem. Phys., 2008, 10, p. 4258-4263.
  4. Yu.F. Zhukovskii, E.A. Kotomin, and D.E. Ellis, A comparative ab initio study of Cu overlayers on BaTiO3(001) and MgO(001) substrates. - Phys. Stat. Solidi (b), 2008, 245, p. 980-985.
  5. Yu.F. Zhukovskii, E.A. Kotomin, P. Balaya, and J. Maier, Enhanced interfacial lithium storage in nanocomposites of transition metals with LiF and Li2O. - Solid State Sciences (Proc. Europ. Conf. on Solid State Chemistry, ECSSC-XI, Caen, France, 2007), 2008, 10, p. 491-495.
  6. E.A. Kotomin, Yu.F. Zhukovskii, S. Piskunov, and D.E. Ellis, Hybrid DFT calculations of the F centers in ABO3 perovskites. - J. Phys: Conf. Ser., (Proc. Int. Workshop on ab initio Simulations of Crystalline Solids, Torino, Italy, 2008), 2008, 117, 012019 (p. 1-6).
  7. D. Bocharov, A. Kuzmin, J. Purans, and Yu. Zhukovskii, Quantum chemistry studies of the O K-edge x-ray absorption in WO3 and AWO3, Proc. SPIE 7142 (2008) 71420T:1-9.
  8. G. Zvejnieks and E.E. Tornau, Modeling of phase separation in Au-Ni surface alloy. - Proc. ICTF14&RSD2008 (Proc. 14th Int. Conf. Thin Films, Gent, Belgium, 2008), 2008, p. 358-361.
  9. Yu.N. Shunin, Yu.F. Zhukovskii, and S. Bellucci, Simulation on properties of carbon nanotubes using effective media approach. - Computer Modelling and New Technologies (Latvia), 2008, 12 (2), p. 66-77.
  10. G. Zvejnieks and E.E. Tornau, Simulation of reaction-induced phase separation in surface alloy. - Acta Phys. Polonica, 2008, 113, 1099 (p. 1-4).
  11. G. Zvejnieks and E.E. Tornau, Modeling of phase separation in Au-Ni surface alloy. - Proc. ICTF14&RSD2008 (Proc. 14th Int. Conf. Thin Films, Gent, Belgium, 2008), 2008, p. 358-361.
  12. D. Chen, J. Zhong, X. Wu, Z. Wu, N. Mironova-Ulmane, A. Kuzmin and A. Marcelli, Oxygen K-edge XANES investigation of NicMg1-cO solid solutions, Spectrochimica Acta A 70 (2008) 458-461.
  13. L. S. Ivashkevich, A. Yu. Kuzmin, D. I. Kochubei, V. V. Kriventsov, A. N. Shmakov, A. S. Lyakhov, V. V. Efimov, S. I. Tyutuynnikov and O. A. Ivashkevich, Investigation of Polycrystalline Copper(II) Chloride 1.5-Dimethyltetrazole Complex Compound with X-ray Absorption Spectroscopy, J. Surf. Investigation. X-ray, Synchrotron and Neutron Techniques 2 (2008) 641-645.

2009
  1. Yu.F. Zhukovskii, D. Bocharov, E.A. Kotomin, R.A. Evarestov, and A.V. Bandura, First principles calculations of oxygen adsorption on the UN(001) surface. - Surf. Sci., 2009, 603, p. 50-53.
  2. Yu.F. Zhukovskii, S. Piskunov, N. Pugno, B. Berzina, L. Trinkler, and S. Bellucci, Ab initio simulations on the atomic and electronic structure of single-walled BN nanotubes and nanoarches. - J. Phys. Chem. Solids, 2009, 70, p. 796-803.
  3. Yu.F. Zhukovskii, S. Bellucci, S. Piskunov, L. Trinkler, and B. Berzina, Atomic and electronic structure of single-walled BN nanotubes containing N vacancies as well as C and O substitutes of N atoms. - Eur. Phys. J. B, 2009, 67, p. 519-525.
  4. Yu.F. Zhukovskii, E.A. Kotomin, S. Piskunov, and D.E. Ellis, A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO3, PbZrO3 and SrTiO3 perovskites. - Solid State Commun., 2009, 149, p. 1359-1362.
  5. Yu.F. Zhukovskii, D. Bocharov, and E.A. Kotomin, Chemisorption of a molecular oxygen on the UN (001) surface: ab initio calculations. - J. Nucl. Mater., 2009, 393, p. 504-507.
  6. Yu.F. Zhukovskii, E.A. Kotomin, S. Piskunov, Yu.A. Mastrikov, and D.E. Ellis, The effect of oxygen vacancies on the atomic and electronic structure of cubic ABO3 perovskite bulk and the (001) surface: Ab initio calculations. - Ferroelectrics, 2009, 379, p. 191-198.
  7. E.E. Tornau, V. Petrauskas, and G. Zvejnieks, Simulation of oxidized silicon stripe formation on Pd (111). - Phys. Status Solidi C, 2009, 6, p. 2731-2733.
  8. R. I. Eglitis, Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3 and BaZrO3 (001) and (011) surfaces. - Integrated Ferroelectrics, 2009, 108, p. 11-20.
  9. A. Kuzmin and R.A. Evarestov, Quantum mechanics-molecular dynamics approach to the interpretation of X-ray absorption spectra, J. Phys.: Condens. Matter 21 (2009) 055401 (6 pp).
  10. A. Kalinko, A. Kuzmin and R.A. Evarestov, Ab initio study of the electronic and atomic structure of the wolframite-type ZnWO4, Solid State Commun. 149 (2009) 425-428.
  11. R. A. Evarestov, A. Kalinko, A. Kuzmin, M. Losev, and J. Purans, First-principles LCAO calculations on 5d transition metal oxides: electronic and phonon properties, Integr. Ferroelectrics 108 (2009) 1-10.
  12. A. Kuzmin and R.A. Evarestov, Quantum mechanics-classical molecular dynamics approach to EXAFS, J. Phys.: Conf. Series 190 (2009) 012024 (6pp).
  13. J. Purans, J. Timoshenko, A. Kuzmin, G. Dalba, P. Fornasini, R. Grisenti, N. D. Afify, F. Rocca, S. De Panfilis, I. Ozhogin, and S. I. Tiutiunnikov, Femtometer accuracy EXAFS measurements: isotopic effect in the first, second and third coordination shells of germanium, J. Phys.: Conf. Series 190 (2009) 012063 (6pp).
  14. A. Kalinko, R.A. Evarestov, A. Kuzmin, and J. Purans, Interpretation of EXAFS in ReO3 using molecular dynamics simulations, J. Phys.: Conf. Series 190 (2009) 012080 (4pp).

2010
  1. Yu.A. Mastrikov, M.M. Kuklja, E.A. Kotomin, and J. Maier, First-principles modelling of complex perovskite (Ba1-xSrx)(Co1-yFey)O3-d for solid oxide fuel cell and gas separation membrane applications, Energy Environ. Sci. 3 (2010) 1544-1550.
  2. R.A. Evarestov, Yu.F. Zhukovskii, A.V. Bandura, and S. Piskunov, Symmetry and models of single-wall BN and TiO2 nanotubes with hexagonal morphology, J. Phys. Chem. C 114 (2010) 21061-21069.
  3. H. Shi, R. Jia, and R.I. Eglitis, First-principles calculations of surface H centers in BaF2. - Phys. Rev. B. 81 (2010) 195101:1-9.
  4. L. Yue, R. Jia, H. Shi, X. He, and R.I. Eglitis, First-principles calculations for the H center in SrF2 crystals. - J. Phys. Chem. A 114 (2010) 8444-8449.
  5. R.I. Eglitis and M. Rohlfing, First-principles calculations of the atomic and electronic structure of SrZrO3 and PbZrO3 (001) and (011) surfaces, J. Phys.: Condens. Matter 22 (2010) 415901:1-10.
  6. A. Gopejenko, Yu.F. Zhukovskii, P.V. Vladimirov, E.A. Kotomin, and A. M?slang, Ab initio simulation of yttrium oxide nanocluster formation on fcc Fe lattice, J. Nucl. Mater. 406 (2010) 345-350.
  7. R.A. Evarestov, A.V. Bandura, M.V. Losev, S. Piskunov, and Yu.F. Zhukovskii, Titania nanotubes modeled from 3- and 6-layered (1 0 1 ) anatase sheets: Line group symmetry and comparative ab initio LCAO calculations, Physica E 43 (2010) 266-278.
  8. D. Gryaznov, S. Rashkeev, E.A. Kotomin, E. Heifets, and Yu.F. Zhukovskii, Helium behavior in oxide nuclear fuels: First principles modeling, Nucl. Instr. Meth. Phys. Research B 268 (2010) 3090-3094.
  9. R.I. Eglitis and E.A. Kotomin, Ab initio calculations of Nb doped SrTiO3, Physica B 405 (2010) 3164-3166.
  10. A.F. Vassilyeva, R.I. Eglitis, E.A. Kotomin, and A.K. Dauletbekova, Ab initio calculations of MgF2 (001) and (011) surface structure, Physica B 405 (2010) 2125-2127.
  11. A. Anspoks, A. Kuzmin, A. Kalinko, and J. Timoshenko, Probing NiO nanocrystals structure by EXAFS spectroscopy, Solid State Commun. 150 (2010) 2270-2274.

2011
  1. S. Piskunov, T. Jacob, and E. Spohr, Oxygen adsorption at La1-xSrxMnO3(001) surfaces: Predictions from first principles, Phys. Rev. B 83 (2011) 073402:1-4.
  2. E.A. Kotomin, Yu.A. Mastrikov, M.M. Kuklja, R. Merkle, A. Roytburd, and J. Maier, First principles calculations of oxygen vacancy formation and migration in mixed conducting Ba0.5Sr0.5Co1-yFeyO3-d perovskites - Solid State Ionics 188 (2011) 1-5.
  3. H. Shi, R. Jia, and R.I. Eglitis, First-principles simulations on the aggregation of F centers in BaF2: R center, Solid State Ionics 187 (2011) 1-7.
  4. R.A. Evarestov, E. Blokhin, D. Gryaznov, E.A. Kotomin, and J. Maier, Phonon calculations in cubic and tetragonal phases of SrTiO3: A comparative LCAO and plane-wave study, Phys. Rev. B 83 (2011) 134108:1-9.
  5. 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. 9 (2011) 492-501.
  6. 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. 9 (2011) 515-518.
  7. 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 theta-Al2O3 catalysts. - Centr. Eur. J. Phys. 9 (2011) 530-541.
  8. D. Bocharov, D. Gryaznov, Yu.F. Zhukovskii, and E.A. Kotomin, DFT calculations of point defects on UN(001) surface, Surf. Sci. 605 (2011) 396-400.
  9. J. Timoshenko, A. Kuzmin, and J. Purans, Molecular dynamics simulations of EXAFS in germanium, Centr. Eur. J. Phys. 9 (2011) 710-715.
  10. A. Kuzmin, A. Kalinko, and R.A. Evarestov, First-principles LCAO study of phonons in NiWO4, Centr. Eur. J. Phys. 9 (2011) 502-509.
  11. A. Kalinko, A. Kotlov, A. Kuzmin, V. Pankratov, A.I. Popov, and L. Shirmane, Electronic excitations in ZnWO4 and ZnxNi1-xWO4 using VUV synchrotron radiation, Centr. Eur. J. Phys. 9 (2011) 432-437.
  12. A. Kuzmin, V. Efimov, E. Efimova, V. Sikolenko, S. Pascarelli, and I. O. Troyanchuk, Interpretation of the Co K-edge EXAFS in LaCoO3 using molecular dynamics simulations, Solid State Ionics 188 (2011) 21-24.
  13. A. Anspoks and A. Kuzmin, Interpretation of the Ni K-edge EXAFS in nanocrystalline nickel oxide using molecular dynamics simulations, J. Non-Cryst. Solids 357 (2011) 2604-2610.
  14. C. Lenser, A. Kalinko, A. Kuzmin, D. Berzins, J. Purans, K. Szot, R. Waser, and R. Dittmann, Spectroscopic study of the electric field induced valence change of Fe-defect centers in SrTiO3, Phys. Chem. Chem. Phys. 13 (2011) 20779-20786.

2012
  1. J. Timoshenko, A. Kuzmin, and J. Purans, Reverse Monte Carlo modelling of thermal disorder in crystalline materials from EXAFS spectra, Comp. Phys. Commun. 183 (2012) 1237-1245.
  2. Ch. Lenser, A. Kuzmin, J. Purans, A. Kalinko, R. Waser, and R. Dittmann, Probing the oxygen vacancy distribution in resistive switching Fe-SrTiO3 metal-insulator-metal-structures by micro-x ray absorption near-edge structure, J. Appl. Phys. 111 (2012) 076101:1-3.
  3. A. V. Sorokin, Y. F. Zhukovskii, J. Purans, and E. A. Kotomin, The effect of Zn vacancies and Ga dopants on the electronic structure of ZnO: Ab initio simulations, IOP Conf. Series: Mater. Sci. Eng. 38 (2012) 012015:1-4.
  4. A. Anspoks, A. Kalinko, R. Kalendarev, and A. Kuzmin, Atomic structure relaxation in nanocrystalline NiO studied by EXAFS spectroscopy: Role of nickel vacancies, Phys. Rev. B 86 (2012) 174114:1-11.

2013
  1. A. Kuzmin, A. Kalinko, and R.A. Evarestov, Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4, Acta Mater. 61 (2013) 371-378.
  2. E. Blokhin, E. Kotomin, A. Kuzmin, J. Purans, R. Evarestov, J. Maier, Theoretical modeling of the complexes of iron impurities and oxygen vacancies in SrTiO3, Appl. Phys. Lett. 102 (2013) 112913:1-4.
  3. J. Timoshenko, A. Kuzmin, J. Purans, An efficient implementation of the reverse Monte Carlo method for EXAFS analysis in crystalline materials, J. Phys.: Conf. Ser. 430 (2013) 012012:1-4.
  4. A. Anspoks, A. Kalinko, R. Kalendarev, A. Kuzmin, Probing vacancies in NiO nanoparticles by EXAFS and molecular dynamics simulations, J. Phys.: Conf. Ser. 430 (2013) 012027:1-4.
  5. A. Kalinko and A. Kuzmin, Interpretation of EXAFS in scheelite-type AWO4 (A= Ca, Sr, Ba) compounds using molecular dynamics simulations, J. Phys.: Conf. Ser. 430 (2013) 012075:1-4.
  6. A. Kuzmin, A. Anspoks, A. Kalinko, J. Timoshenko, Effect of cobalt doping on the local structure and dynamics of multiferroic MnWO4 and Mn0.7Co0.3WO4, J. Phys.: Conf. Ser. 430 (2013) 012109:1-4.
  7. A.B. Usseinov, E.A. Kotomin, Yu.F. Zhukovskii, J. Purans, A.V. Sorokin, A.T. Akilbekov, Atomic and electronic structure of hydrogen on ZnO (1-100) surface: ab initio hybrid calculations, IOP Conf. Ser.: Mater. Sci. Eng. 49 (2013) 012054 (4pp).
  8. R.I. Eglitis, Ab initio calculations of the atomic and electronic structure of BaZrO3 (111) surfaces, Solid State Ionics 230 (2013) 43-47.
  9. R. Jia, Z. Yi, C. Liu, H. Shi, H. Zhang, R.I. Eglitis, First principles studies of the self trapped hole and the fluorine adsorption on the SrF2 (111) surface, Comp. Mater. Sci. 73 (2013) 9-14.
  10. H. Shi, L. Chang, R. Jia and R.I. Eglitis, Ab initio calculations for the F-center transfer and R centers in SrF2, Comp. Mater. Sci. 79 (2013) 527-533.
  11. R.I. Eglitis, Ab initio calculations of BaTiO3 (111) surfaces, Phase Transitions 86 (2013) 1115�1120.
  12. Yu.F. Zhukovskii, S. Piskunov, J. Kazerovskis, D.V. Makaev, and P.N. D'yachkov, Comparative theoretical analysis of BN nanotubes doped with Al, P, Ga, As, In, and Sb, J. Phys. Chem. C 117 (2013) 14235-14240.
  13. D. Gryaznov, E. Blokhin, A. Sorokin, E.A. Kotomin, R.A. Evarestov, A. Bussmann-Holder, and J. Maier, A comparative ab initio thermodynamic study of oxygen vacancies in ZnO and SrTiO3: emphasis on phonon contribution, J. Phys. Chem. C 117 (2013) 13776-13784.
  14. J. Kazerovskis, S. Piskunov, Yu.F. Zhukovskii, P.N. D'yachkov, and S. Bellucci, Formation of linear Ni nanochains inside carbon nanotubes: Prediction from density functional theory, Chem. Phys. Lett. 577 (2013) 92-95.
  15. Yu.F. Zhukovskii, S. Piskunov, J. Begens, J. Kazerovskis, and O. Lisovski, First-principles calculations of point defects in inorganic nanotubes. Phys. Status Solidi B 250 (2013) 793-800.
  16. A. Dauletbekova, F. Abuova, A. Akilbekov, E.A. Kotomin, and S. Piskunov, First-principles modeling of the H color centers in MgF2 crystals. Phys. Status Solidi C 10 (2013) 160�164.

2014
  1. Anspoks, A. Kalinko, R. Kalendarev, A. Kuzmin, Local structure relaxation in nanocrystalline Ni1-xO thin films, Thin Solid Films 553 (2014) 58-62.
  2. A.B. Usseinov, E.A. Kotomin, A.T. Akilbekov, Yu.F. Zhukovskii, J. Purans, Hydrogen induced metallization of ZnO (1-100) surface: Ab initio study, Thin Solid Films 553 (2014) 38-42.
  3. A. Anspoks, D. Bocharov, J. Purans, F. Rocca, A. Sarakovskis, V. Trepakov, A. Dejneka, M. Itoh, Local structure studies of SrTi16O3 and SrTi18O3, Phys. Scripta 89 (2014) 044002 (5pp).
  4. A. Kuzmin, A. Anspoks, A. Kalinko, J. Timoshenko, R. Kalendarev, Extended x-ray absorption fine structure spectroscopy and first-principles study of SnWO4, Phys. Scripta 89 (2014) 044005 (5pp).
  5. J. Timoshenko, A. Anspoks, A. Kalinko, A. Kuzmin, Analysis of EXAFS data from copper tungstate by reverse Monte Carlo method, Phys. Scripta 89 (2014) 044006 (6pp).
  6. A.B. Usseinov, E.A. Kotomin, A.T. Akilbekov, Yu.F. Zhukovskii, J. Purans, Hydrogen adsorption on the ZnO (1-100) surface: ab initio hybrid density functional linear combination of atomic orbitals calculations, Phys. Scripta 89 (2014) 045801 (7pp).
  7. J. Timoshenko, A. Kuzmin, J. Purans, EXAFS study of hydrogen intercalation into ReO3 using the evolutionary algorithm, J. Phys.: Condens. Matter 26 (2014) 055401 (15pp).
  8. A. Anspoks, A. Kalinko, J. Timoshenko, A. Kuzmin, Local structure relaxation in nanosized tungstates, Solid State Commun. 183 (2014) 22-26.
  9. A. Kuzmin, A. Anspoks, A. Kalinko, J. Timoshenko, R. Kalendarev, X-ray absorption spectroscopy of Cu-doped WO3 films for use in electrochemical metallization cell memory, J. Non-Cryst. Solids 401 (2014) 87-91.
  10. J. Timoshenko, A. Anspoks, A. Kalinko, A. Kuzmin, Local structure and dynamics of wurtzite-type ZnO from simulation-based EXAFS analysis, Phys. Status Solidi (c) 11 (2014) 1472-1475.
  11. J. Timoshenko, A. Anspoks, A. Kalinko, A. Kuzmin, Temperature dependence of the local structure and lattice dynamics of wurtzite-type ZnO, Acta Mater. 79 (2014) 194-202.
  12. A. Kuzmin and J. Chaboy, EXAFS and XANES analysis of oxides at the nanoscale, IUCrJ 1 (2014) 571-589.
  13. H. Shi, R. Jia and R. I. Eglitis, First-principles simulations of H centers in CaF2, Comp. Mater. Sci. 89 (2014) 247-256.
  14. 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, Int. J. Modern Phys. B 28 (2014) 1430009.
  15. F.U. Abuova, E.A. Kotomin, V.M. Lisitsyn, A.T. Akilbekov, and S. Piskunov, Ab initio modeling of radiation damage in MgF2 crystals, Nucl. Instrum. Meth. B. 326 (2014) 314-317.
  16. A.B. Usseinov, E.A. Kotomin, A.T. Akilbekov, Yu F. Zhukovskii, and J. Purans, Hydrogen induced metallization of ZnO (1100) surface: Ab initio study, Thin Solid Films 553 (2014) 38-42.

2015
  1. J. Timoshenko, A. Anspoks, A. Kalinko, A. Kuzmin, Local structure of nanosized tungstates revealed by evolutionary algorithm, Phys. Status Solidi A 212 (2015) 265-273.
  2. I. Jonane, J. Timoshenko, A. Kuzmin, EXAFS study of the local structure of crystalline and nanocrystalline Y2O3 using evolutionary algorithm method, IOP Conf. Ser.: Mater. Sci. Eng. 77 (2015) 012030:1-5.
  3. K. Lazdins and A. Kuzmin, Local structure and lattice dynamics of cubic Y2O3: an x-ray absorption spectroscopy study, IOP Conf. Ser.: Mater. Sci. Eng. 77 (2015) 012031:1-5.
  4. S. Piskunov and R.I. Eglitis, First principles hybrid DFT calculations of BaTiO3/SrTiO3(001) interface, Solid State Ionics 274 (2015) 29�33.
  5. 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. 77 (2015) 012001:1-5.


These pages are maintained by Alexei Kuzmin ([email protected]). Comments and suggestions are welcome.