Prof. Krzysztof Parlinski

Founder of Department of Materials Research by Computers
Institute of Nuclear Physics, Polish Academy of Sciences

tel: +48 12 63 78 209
e-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.

Scientific activity

Recent interests

The main effort has been directed on studies of crystal structures, phase transitions, and lattice dynamics of crystals using the ab initio approach. Systems of general intersts were studied: cubic ZrO₂ ceramic-base material, hexagonal GaN used in light diodes, rhombohedral LiNbO₃ applied in opto-electronic devices, tetragonal CuInSe₂, AgGaSe₂, AgGaTe₂, CuInS₂, CuFeS₂, ZnSnP₂ used also in solar cells, tetragonal SnO₂, GeO₂ - a crystal similar to stishovite, cubic TiC and ZrC - carbide crystals, cubic MgO, MgSiO₃, Mg₂SiO₄, CaTiO₃ - a geological important material, molecular crystals OC(NH₂)₂, hard material BN, other crystals ZnTe, FeBO₃, β-FeSi₂, CaCl₂, HgSe, Al₂O₃, NiTi shape memory alloy, and intermetallics NiAl, TiAl.
For that crystals the phonon dispersion curves and phonon density of states has been calculated using the direct method. I have written a software, called Phonon which incorrporates the idea of the direct method, and which allows to calculate phonon dispersion relations and phonon density of states for any crystal, or even system represented by a supercell. The calculated phonon dispersion curves agree quite well (within 5% in frequency) with the coherent inelastic neutron scattering measurements, and Raman and infrared data.
Unstable crystalline structures show soft modes with imaginary frequencies. The soft modes are used to search for a stable structure. The analysis of the soft mode allows to find rather quickly the stable structure, and confines considerably the set of structures to be tested against stability.

Other activities

Domain structure in ferroelestics: computer simulation
Microstructure of high Tc superconductors: computer simulation
Incommensurate phases, Landau theory and phase transition. Topological defects as objects driving the commensurate- incommensurate phase transition, studied by computer simulation
Dipolar glasses studied by computer simulation
Quasicrystals studied by computer simulation
Dynamicas of molecular crystals: analitycal theory
Neutron scattering measurements on crystalline materials
Group theory applied to the structural phase transitions
Excitations and condensate in liquid He4

Awards:

Maria Sklodowska-Curie Award in Phyiscs of Polish Academy of Sciences, 2005