Department of Theoretical Physics
and Computer Modeling of Materials
Head of department Dr. hab. E. Kotomin
Our department consists of two laboratories dealing with the kinetics of
processes in self-organized condensed matter (V. Kuzovkov) and
computational quantum chemistry of advanced technological materials
(Yu. Zhukovskii). We pay special attention to problems of 21.century
energetics, working on improvement of fission- and fusion reactors,
radiation damage effects, solid oxide fuel cells, permeation membranes.
Research areas
Our department of Theoretical Physics and Computer Modeling (TPCM,
see http://www1.cfi.lu.lv/teor) is well known internationally in the field
of computational materials science. We are among leaders in the Baltic
region in the large scale first principles modeling of the atomic and
electronic structure of technologically important materials with a focus
on nano-materials, defects, surfaces and interfaces. This activity is
accompanied with the studies of many-particle (cooperative) and selforganization effects in the kinetics of bimolecular reactions in
condensed matter, including radiation defects. Surface-induced reactions
are known to play a very important role in heterogeneous catalysis and
solid oxide fuel cells transforming chemical energy directly into
electricity with high efficiency and in an ecologically clean and safe way.
We study these reactions with emphasis on such fundamental
phenomena as pattern formation, reactant self-organization, regular and
irregular reactant concentration oscillations as well as chaotic behavior
in the case of simple reactions on low-index crystalline surfaces and
nano-materials. We publish 25-30 papers a year in leading physical and
chemical journals.
Fig.1. Sequence of snapshots of the model of CO oxidation on Pt(110).
Fig.2. Department publications and citation for the last 20 years (from Web of
Science).
The high quality of our research is confirmed by the
department current participation in a series of
international projects in the field of nano-materials
and ecologically clean new energy sources. These
projects include:
 Euratom-Latvia Fusion project where high power girotrons for
plasma heating are developed and new construction materials for
the first-reactor-wall exposed to an intensive radiation and high
temperatures (e.g. in Tokamak-type thermo-nuclear reactors) are
modelled;
Fig.3. Schematic view of a tokamak (fusion) reactor.
 EC FP7 Catherine project focused on development of advanced
nano-tubes, nano-connects and their architectures for nanoelectronics;
Fig. 4. Schematic illustration of CH4 dissociation on both Ni(111) and
θ-Al2O3(010).
 FP7 F-bridge project dealing with development of new nuclear
fuels for fission reactors of oncoming Generation-IV;
 FP7 NASA-OTM project focused on the development of new
ceramic membranes for gas separation and CO2 trapping in gas
exhaust of the fossil fuel plants (Zero-CO2 emission International
activity);
 ERA-Net MATERA project dealing with a new generation of nonvolatile high capacity memories;
 FP7 Cacomel project focuses on linear and nonlinear
electromagnetic effects in nano-carbon structures.
 In our research, we pay a great attention to real technological
problems. In particular, our participation in the development of
high-power high-frequency gyrotrons is strongly driven by the
needs of fusion technology. Gyrotrons are superior to other sources
in the frequency range relevant for electron cyclotron resonance
heating, or about 170 GHz for ITER. Our laboratory (leader O.
Dumbrajs) is participating in the development of the European
Gyrotron in close collaboration with Forschungszentrum Karlsruhe
in Germany.
Fig.5. (left) V.Kasheyevs receied his PhD at Tel-Aviv University, (right)
discussion of Prof. R.A. Evarestov (Russia) and O.Dumbrajs.
All these activities fit perfectly to the Latvian Research Council
scientific priorities. For instance, in a period of 2007-2012 with 11
people in our department involved in these activities (< 5% of scientists
in Latvia working in materials science area) we published 140 research
papers, i.e. 27% of total publications.
Our advanced computer modeling is of a key importance for the
interpretation of numerous experimental data (e.g. EXAFS
spectroscopy), separation of the processes in the bulk and on surfaces of
materials (e.g. catalysis which practically impossible to handle
experimentally) and detection the rate-determining reaction steps in
complex reactions which opens the way for production of new materials
and device improvements.
Our state-of-the-arts large scale massive parallel computer modeling
combines use of the first principles quantum mechanical computer codes
with the thermodynamic analysis, pair potential approach, molecular
dynamics, kinetic Monte Carlo and simpler formalisms. This permits to
obtain reliable the atomic-electronic structure of advanced materials and
to get the multi-scale picture of complex physical and chemical
processes under study in the above-mentioned activities. The common
feature of all these activities is use of modern high performance
computing.
This interdisciplinary research has a strong International dimension. We
closely collaborate with experimental laboratories at ISSP and numerous
European, Japanese, and USA research organizations, including Max
Planck Institute for Solid State Research, Stuttgart, Germany (new
advanced materials for fuel cells and Li batteries), EC Institute for
Transuranium Elements in Karlsruhe (modeling of new nuclear fuels),
Institute for Materials Research-1, Research Center Karlsruhe (steels
strengthened with yttria nanoparticles), University la Sapienza, Rome,
Italy (nanotubes and interconnects), St. Petersburg University (new
methods for advanced quantum chemical simulations), Northwestern
University, Evanston, USA (reactivity and catalysis on oxide surfaces)
etc.
Scientific Staff
Laboratory of kinetics in self- Laboratory of computer modeling
organizing systems
of electronic structure of solids
 Dr.hab. V. Kuzovkov, head
 Dr. Yu. Zhukovskii, head of
of laboratory
laboratory
 Dr.hab. E. Kotomin, head of
 Dr.hab. Yu. Shunin
department
 Dr. D. Bocharov
 Dr. O. Dumbrajs
 Dr. R. Eglitis
 Dr. D. Gryaznov
 Dr. Yu. Mastrikov
 Dr. V. Kashcheyevs
 Dr. S. Piskunov
 Dr. E. Klotinsh
 B.Sc. J. Begens
 Dr. A.Popov
 M.Sc. A. Gopejenko
 Dr. G. Zvejnieks
 B.Sc. J. Kazerovskis
 M.Sc. P. Merzlyakov
 B.Sc. O. Lisovskis
 M.Sc. E. Shirmane
 B.Sc. A. Sorokin
Fig.6. Members of theoretical department
Selected papers
1. B. Herschend, K. Hermansson, M. Alfredsson, Yu.F. Zhukovskii,
E.A. Kotomin, and P.W.M. Jacobs, Characterization of the metalceramic bonding in the Ag/MgO(100) interface from ab initio
calculations. - J. Phys. Chem. B, 2003, 107, p. 11893-11899.
2. G. Zvejnieks, V.N. Kuzovkov, O. Dumbrajs, A.W. Degeling, W.
Suttrop. H. Urano, and H. Zohm, Autoregressive moving average
model for analyzing edge localized mode time series on Axially
Symmetric Divertor Experiment (ASDEX) Upgrade tokamak Phys. Plasmas, 2004, 11, p. 5658-5667.
3. E.A. Kotomin, R.A. Evarestov, Yu.A. Mastrikov, and J. Maier,
DFT plane wave calculations of the atomic and electronic structure
of LaMnO3 (001) surface. - Phys. Chem. & Chem. Phys., 2005, 7,
p. 2346–2350.
4. 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.
5. 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).
6. V.N. Kuzovkov and W. von Niessen, Random walk approach to
the analytic solution of random systems with multiplicative noise The Anderson localization problem. - Physica A, 2006, 369, p.
251-265.
7. M.R. Buitelaar, V. Kashcheyevs, P.J. Leek, V.I. Talyanskii, C.G.
Smith, D. Anderson, G.A.C. Jones, J. Wei, and D.H. Cobden,
Charge pumping in carbon nanotube quantum dots. - Phys. Rev.
Lett., 2008, 101, 126803 (p. 1-4).
8. 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.
9. D. Gryaznov, J. Fleig, and J. Maier, An improved procedure for
determining grain boundary diffusion coefficients from averaged
concentration profiles. - J. Appl. Phys., 2008, 103, 063717 (p. 1-6).
10.
V. Kashcheyevs, C. Karrasch, T. Hecht, A. Weichselbaum, V.
Meden, and A. Schiller, Quantum criticality perspective on the
charging of narrow quantum-dot levels. - Phys. Rev. Lett., 2009,
102, 136805 (p. 1-4).
11.
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.
12.
O. Dumbrajs, Y. Kominis, and G.S. Nusinovich, Electron
dynamics in the process of mode switching in gyrotrons. - Phys.
Plasmas, 2009, 16, 013102 (p. 1-5).
13.
A.I. Popov, E.A. Kotomin, and J. Maier, Basic properties of
the F-type centers in halides, oxides and perovskites. - Nucl. Instr.
Meth. Phys. Research B, 2010, 268, p. 3084-3089.
14.
V.N. Kuzovkov, E.A. Kotomin, and G. Zvejnieks, Pattern
formation kinetics for charged molecules on surfaces: microscopic
correlation function analysis. - J. Phys. Chem. B, 2011, 115, p.
14626–14633.
15.
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. 438445.
16.
P.K. Jha, V.N. Kuzovkov, and M. Olvera de la Cruz, Kinetic
Monte Carlo simulations of flow-assisted polymerization. - ACS
Macro Lett., 2012, 1, p. 1393−1397.
17.
H. Shi, L. Chang, R. Jia, and R.I. Eglitis, Ab initio
calculations of hydroxyl impurities in CaF2. - J. Phys. Chem. C,
2012, 116, p. 6392-6400.
18.
P.K. Jha, V.N. Kuzovkov, B.A. Grzybowski, and M. Olvera
de la Cruz, Dynamic self-assembly of photo-switchable
nanoparticles. - Soft Matter, 2012, 8, p. 227–234.
19.
A. Sorokine, D. Bocharov, S. Piskunov, and V. Kashcheyevs,
Electronic charge redistribution in LaAlO3(001) thin films
deposited at SrTiO3(001) substrate: First-principles analysis and
the role of stoichiometry. - Phys. Rev. B, 2012, 86, 155410 (p. 110).
20.
O. Dumbrajs, G.S. Nusinovich, and T.M. Antonsen, Regions
of azimuthal instability in gyrotrons. - Phys. Plasmas, 2012, 19,
063103 (p. 1-7).
International Collaborations of theoretical department:
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Finland:
o Helsinki University of Technology
(Dr. T. Kurki-Suonio)
France:
o Laue-Langevin Institute, Grenoble
(Dr. G.J. McIntyre, Dr. H. Schober)
o ESRF, Grenoble (Dr. A.Rogalev)
Germany:
o Max Planck Institut für Festkörperforschung, Stuttgart,
Germany (Prof. Dr. J. Maier)
o Physikalisch-Technische Bundesanstalt, Braunschweig
(Dr. Bernd Köstner)
o Max Planck Institut für Plasmaphysik, Garching, Germany
(Prof. Dr. H. Zohm)
o Deutsches Elektronen-Synchrotron DESY, Hamburg
(Dr. A.Kotlov)
o Institut für Hochleistungsimpuls & Mikrowellentechnik
(KIT), Karlsruhe (Dr. S. Kern, Dr. B. Piosczyk)
o Institut für Materialforschung I (KIT), Karlsruhe (Prof. A.
Möslang, Dr P.Vladimirov)
o European Commission JRC Institute for Transuranium
Elements, Karlsruhe, Germany (Dr. P. van Uffelen)
Greece:
o School of Electrical and Computer Engineering, National
Technical University of Athens (Dr. K. Avramides)
Israel:
o Ben-Gurion University of the Negev, Beer-Sheva, Israel
Department of Materials Engineering (Prof. D. Fuks)
The Condensed-Matter Theory Group (Prof. A. Aharony)
Japan:
o FIR Center, University of Fukui (Prof. T. Idehara)
Kazakhstan
o Eurasian National University, Astana (prof. A.Akilbekov)
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Lithuania:
o Semiconductor Physics Institute, Vilnius (Prof. E. Tornau)
Romania:
o University of Craiova (Dr. D. Constantinescu)
Russia:
o St. Petersburg State University, Department of Quantum
Chemistry, Russian Federation (Prof. R.A. Evarestov)
Ukraine:
o National University of Lviv (Prof. I. Bolesta and Prof. V.
Savchyn)
United Kingdom:
o Cavendish Laboratory, University of Cambridge
(Dr. M.R. Buitelaar)
o University College London (Prof. A.L. Shluger)
USA:
o Idaho National Laboratory (Dr. S.N. Rashkeev)
o Northwestern University, Evanston ((Prof. M. Olvera de la
Cruz and D.E. Ellis )
o University of Maryland (Dr. G.S. Nusinovich, Dr. M. Kukla)