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Information × Registration Number 0221U100618, 0120U104913 , R & D reports Title Multifunctional organic-inorganic magnetoelectric, photovoltaic and scintillation materials popup.stage_title Head Kapustianyk Volodymyr B., д.ф.-м.н. Registration Date 07-01-2021 Organization Ivan Franko National University of Lviv popup.description2  The analysis of perspective multiferroics from the family of organic-inorganic crystals with complexes of transition metal ions was carried out. The most promising of them in terms of the multifunctionality were found to be the crystals of [(CH3)3NH]MnC13×2H2O (TrMA-MnCl3), [N(C2H5)4]2CoClBr3 (TEA-CoClBr3) and (NH2(C2H5)2)2MeCl Me = Cu, Co). The dependence of the physical properties of ferroics, in particular, their structural and elastic properties, as well as the bandgap on the preference of modeling method, in particular, the exchange-correlation functional within of the density functional theory was performed. The structural optimization of the investigated ferroics is carried out and the structural stability of the optimized structures is analyzed employing calculations of elastic characteristics and vibration properties. The band energy diagrams and partial density of states were calculated for all crystal structures. Ferroic crystals were grown, as well as nano- and microcomposites of DEA-CuCl4 crystals in various polymer matrices were obtained, and the technology for obtaining of these microcomposites was developed for the first time. Product Description popup.authors Bovgyra Oleg V Eliyashevskyy Yuriy I Kovalenko Mariya V Kozachenko Oleh V Mostovoi Ustym R Rudko Mykola S Semak Svitlana I. Chornii Jurij V popup.nrat_date 2021-03-17 Close