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MA: Fachverband Magnetismus

MA 23: Micro- and Nanostructured Magnetic Materials

MA 23.2: Talk

Wednesday, April 2, 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 Šob^{1, 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.