Parts | Days | Selection | Search | Updates | Downloads | Help
MM: Fachverband Metall- und Materialphysik
MM 3: Computational Materials Modelling I
MM 3.7: Talk
Monday, March 14, 2011, 12:30–12:45, IFW B
Ab initio study of energetics and magnetism of Fe, Co and Ni along the trigonal deformation path — Martin Zelený1, Martin Friák2,3, and •Mojmir Šob4,1 — 1Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Brno, Czech Republic — 2Max-Planck Institut für Eisenforschung, GmbH, Düsseldorf, Germany — 3Institute of Condensed Matter Physics, Faculty of Science, Masaryk University, Brno, Czech Republic — 4Department of Chemistry, Faculty of Science, Masaryk University, Brno, Czech Republic
We have calculated total energies of iron, cobalt and nickel in several magnetic phases as a function of atomic volume and trigonal deformation and found the phase boundaries between various magnetic modifications in Fe and Ni. In case of Ni, these phase boundaries occur even at the experimental atomic volume. On the other hand, Co keeps its ferromagnetic order in the whole region of the volume and shape deformation studied. Fe does not exhibit any transition between the ferromagnetic and non-magnetic arrangement, but at low atomic volumes around the fcc structure, phase boundaries between the ferromagnetic high-spin, ferromagnetic low-spin and antiferromagnetic states have been found.