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Information × Registration Number 0214U003065, 0112U003328 , R & D reports Title Grig-technology application for first principle calculations of the electronic structure and magnetic properties of condensed matter popup.stage_title Head Pashkevich Yurii Georgievich, Доктор фізико-математичних наук Registration Date 16-01-2014 Organization Dоnetsk Institute for Physics and Engineering named after O.O.Galkin of the NAS of Ukraine popup.description2 A typical script for tasks statement using elk program for the calculation of magnetic structures and further processing of the results as well as its modification for the calculation of the phonon frequencies was developed. The ground state energy dependences for the several types of magnetic structures FeSe crystal depending on the pressure were calculated. Study of the pressure effect on the electron-phonon interaction in the fcc hcp iron was carried out. A theoretical study of the magnetocaloric effect in alloys based MnNiGe was carried out. It was found that the appearance of a spiral magnetic structure in alloys (Ni, Co) MnGe transforms the crystal into the metallic state, and the compression of the lattice stabilizes the ferromagnetic state. Course of lectures and laboratory work "Mathematical modeling. Technologies of parallel and grid calculations" are developed and implemented. It was developed equipping of DFTI Cluster for one node based on processors XEON E5645. Product Description popup.authors Головчан О. В. Гусєв О. А. Шевцова Т. М. popup.nrat_date 2020-04-02 Close