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Information × Registration Number 0212U001080, 0110U003684 , R & D reports Title Grig-technology application for first principle calculations of the electronic structure of condensed matter. popup.stage_title Head Pashkevich Yurii Georgievich, Доктор фізико-математичних наук Registration Date 16-01-2012 Organization Donetsk Institute of Physics @ Engineering named after O.O.Galkin NAS of Ukraine popup.description2 By ab-initio calculations on the grid cluster DonIPhT National Academy of Sciences, as well as using the resources of the Ukrainian National Grid it is shown that the structural, electronic and magnetic properties of iron nanowires differ from the crystalline iron, some types of nanowires have a giant magnetic anisotropy energy. For the first time the action of a new mechanism of interaction between the magnetic and lattice subsystems was numerically investigated for at example of compounds FeTe. With the help of ab initio calculations of the electrostatic potential distribution in the compound FeSe, a numerical interpretation of experiments on muon resonance was performed and it was found the magnetic moment of iron-induced pressure. With the help of ab initio calculations of phonon frequencies the experimental spectra of inelastic light scattering superconductor Rb0.77Fe1.61Se2i was identified and the evidence of phase separation with the distribution of phases on nonmagnetic superconducting and magnetic insulation was obtained. The calculations of the energies of different types of spin-spiral states was performed and it is shown that the inclusion of spin-orbit interaction provides a structure and wave vectors really observed experimentally. The equipping of grid access platform of DonFTI NASU were performed. As a result, the number of nodes has been increase from six to eight. Product Description popup.authors Головчан О. В. Гусєв О. А. Шевцова Т. М. popup.nrat_date 2020-04-02 Close