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National Repository of Grey Literature

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	Hledání magnetismu paladia Káňa, Tomáš ; Legut, Dominik ; Šob, Mojmír Electronic structure of Pd in bcc, fcc and hcp modification was analyzed. Using the generalized gradient approximation, ferromagnetism in hcp Pd was found. Detailed record
	Studium magnetismu v FeCo z prvních principů Čák, Miroslav ; Legut, Dominik ; Šob, Mojmír Total energy of FeCo as a function of volume and tetragonal deformation is calculated. The results are used to explain and predict the lattice parameters of FeCo thin films on (001) substrates. Detailed record
	Ab initio studie Lavesových fází v systémech Fe-Cr, Fe-Mo a Fe-Ta Houserová, Jana ; Šob, Mojmír Binary systems Fe-Cr, Fe-Mo and Fe-Ta can be found in many kinds of steels where the Laves-phase can be considered as a potential candidate for strengthening provided size and distribution of the particles are within certain limits. We performed electronic structure calculations to study the thermodynamic and structural properties of the C14 Laves phase with various compositions. In the frame of the thermodynamic study, we have evaluated the total energies of formation of Laves phase structure with different occupations of sublattices (Fe2Fe, Fe2X, X2Fe, X2X, where X stands for Cr, Mo and Ta) with respect to the Standard Element Reference (SER) states. These energies of formation are of great importance for prediction of stability of studied configurations. Detailed record

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