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Information × Registration Number 0215U003146, 0110U006287 , R & D reports Title Modelling of the charge, orbital and magnetic ordering at the nanoscale in strongly correlated transition metal oxides and Yb-based compounds popup.stage_title Head Antonov Viсtor Nikolaevich, Registration Date 22-01-2015 Organization G.V. Kyrdyumov Institute for Metall Physics of N.A.S. of Ukraine popup.description2 Based on the quantum mechanical ab initio calculations the fundamental knowledge about the relationship between the electronic structure, charge, orbital, and magnetic ordering, strong electron correlations and the physical properties of strongly correlated transition metal oxides and compounds based on ytterbium, diluted magnetic semiconductors (DMS), diborides has been significantly deepened. A theory of the charge, orbital and magnetic ordering at nanoscale in the low-temperature monoclinic phases of magnetite Fe3O4 and oxide borate Fe2OBO3, and triclinic phase of oxide Ti4O7 has been built. The fundamental knowledge about the electronic structure of strongly correlated systems with ytterbium YbMCu4 (M = Cu, Ag, Au, Pd, In) and the influence of strong electron correlations on their optical properties has been achieved, which revealed the physical foundations of heavy electrons behavior in these compounds and the nature of the isostructural valence first order phase transition occurring in YbInCu4 under external pressure. The mechanism of the magnetic ordering in films of the Zn1-xVxO DMS has been determined as well as the influence of oxygen vacancies and Zn excess on the physical properties of the Zn1-xMnxO and Zn1-xCoxO DMS films. The crucial influence of mixed-valence and surface effects on the magnetic ordering and spectroscopic properties of the Zn1-xCuxO DMS films has been shown. It has been demonstrated that the used methodology allows for a consistent and unified description of all the existing highly controversial experimental data on the spectroscopic properties of the Zn1-xCuxO DMS films. The features of the electronic structure, Fermi surface topology, phonon spectra, electron-phonon interaction, and temperature dependence of the electrical resistance of theTB2 (T = Sc, Hf) diborides has been determined. Product Description popup.authors Бекеньов Л.В. Горпинюк О.М. Кукуста Д.О. Кучеренко Ю.М. Мазур Д.В. Сіренко В.Т. Січкар С.М. Уваров.М.В. popup.nrat_date 2020-04-02 Close