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	Studium magnetismu kobaltu podél tetragonální deformační dráhy z prvních principů Zelený, Martin ; Legut, Dominik ; Šob, Mojmír We present a study of magnetic behavior of cobalt along the tetragonal deformation path at various atomic volumes. The total energies are calculated by full-potential linearized augmented plane waves (FLAPW) method incorporated in the WIEN2k code. Calculated total energies are displayed in contour plots as functions of tetragonal distortion and volume. Borderlines between various magnetic phases are shown. Detailed record
	Studium struktury a magnetismu FeCo při vysokých deformacích z prvních principů Čák, Miroslav ; Legut, Dominik ; Šob, Mojmír Total energies and magnetic moments of FeCo along the tetragonal deformation path are calculated using first-principles electronic structure methods. Total energies are displayed in a contour plot as a function of tetragonal distortion and volume; borderline between the ferromagnetic and nonmagnetic states is shown. The calculated energies may be used to predict the lattice parameters of FeCo thin films on various (001) substrates; here we study the FeCo film on the MgO(001) substrate. The calculated results are compared with available experimental data. The loss of magnetism of FeCo at low atomic volumes and large shape deformations is observed. Detailed record
	Možné transformační dráhy spojující struktury C11b, C40 and C54 v MoSi2 Káňa, Tomáš ; Legut, Dominik ; Šob, Mojmír We suggest three transformation paths between the ideal C11b , C40 and C54 structures of transition-metal disilicides. These three structures can be regarded as different stackings of identical planes of atoms. Each suggested transformation path consists in shifting these atomic planes in three directions. The shift of planes is described by one parameter p <0;1>. Along each path, we calculate the total energy of MoSi2 as a function of p. Our results confirm the structural order C11b → C40 →C54 in MoSi2. The C11b–C54 path exhibits the largest energy barrier, 2.5 eV/f.u (f.u. means the formula unit). The energy barrier of the C11b–C40 path is lower, 1.7 eV/f.u. and finally the energy barrier of the C40–C54 path is the lowest one, 1.4 eV/f.u. Detailed record
	Studium fázových hranic v niklu podél transformační dráhy bcc-fcc z prvních principů Zelený, M. ; Legut, Dominik ; Šob, Mojmír Total energies of nickel as a function of volume and tetragonal deformation for various magnetic phases were calculated and the phase boundary between the FM and NM modifications was found. The calculated contour plots can be used for the understanding and prediction of lattice parameters and magnetic states of Ni(001) films on various metallic substrates. Detailed record
	Ztráta magnetismu Ni3Al podél tetragonální deformační dráhy Legut, Dominik ; Šob, Mojmír Phase boundaries between ferromagnetic and non-magnetic regions in tetragonally deformed Ni3Al were determined. The loss of magnetism was analyzed also with the help of Stoner criterion. Detailed record
	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
	Magnetism and phase stability of Ni3Al structures Legut, Dominik ; Friák, Martin ; Šob, Mojmír ; Fiala, J. Phase stability, magnetic behavior and theoretical strength of Ni3Al is studied by means of first-principles electronic structure calculations. Total energy calculations are performed along the trigonal and tetragonal deformation paths. The phase boundaries between the ferromagnetic and non-magnetic phase are determined. Detailed record
	Structure and magnetism of iron and iron overlayers from the first principles Friák, Martin ; Šob, Mojmír ; Vitek, V. A detailed theoretical study of magnetic behavior of iron along the bcc fcc (Bain's) transformation paths at various atomic volumes is presented. The total energies are calculated by spin polarized full potential LAPW method and are displayed in contour plots as functions of tetragonal distortion c/a and volume; borderlines between various magnetic phases are shown. Stability of tetragonal magnetic phases of fl Fe is discussed. The calculated phase boundaries are used to predict the lattice parameters and magnetic states of iron overlayers on various (001) substrates. Detailed record
	Application of ab initio electronic structure calculations to grain boundary structure Šob, Mojmír ; Turek, Ilja ; Wang, L. G. ; Vitek, V. State-of-the-art electronic structure methods are briefly characterized and their application to electronic structure of certain grain boundaries in tungsten and iron as well as to magnetic behaviour of Ru and Rh overlayers on the Ag(001) substrate is shown. Detailed record

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