Dresden 2014 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 23: Micro- and Nanostructured Magnetic Materials
MA 23.2: Vortrag
Mittwoch, 2. April 2014, 09:45–10:00, HSZ 403
Ab initio study of selected fibred configurations in Fe-Pd and Fe-Pt systems — •Martin Zouhar1 and Mojmír Šob1, 2, 3 — 1Central European Institute of Technology, CEITEC MU, Brno, Czech Republic — 2Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Brno, Czech Republic — 3Department of Chem- istry, Faculty of Science, Masaryk University, Brno, Czech Republic
We perform a first-principles theoretical study of fibred magnetic configurations in ordered Fe-Pd and Fe-Pt face-centered cubic based intermetallics with low Fe content, namely FeX3, FeX7 and FeX15 (X = Pd or Pt), that contain iron fibres in the platinum or palladium matrix. The pseudopotential code VASP (Vienna Ab initio Simulation Package) is used to determine the equilibrium lattice parameters of the structures and corresponding total energies. Nonmagnetic, ferromagnetic and selected antiferromagnetic arrangements are considered and the configurations with the lowest energies are discussed in detail, including concentration dependence of both equilibrium volumes and magnetic moments.