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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.
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arXiv (Cornell University) (2023)
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Bulletin of the American Physical Society (2021)
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arxiv(2020)
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