Dresden 2003 – scientific programme

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MA: Magnetismus

MA 27: Spinstrukturen und magnetische Phasenüberg
änge

MA 27.1: Talk

Thursday, March 27, 2003, 15:15–15:30, HSZ/405

Iron magnetism: LSDA vs. GGA comparative study — •Martin Friak^1,2,3, Mojmir Sob², and Vaclav Vitek⁴ — ¹Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Zizkova 22, CZ-616 62, Brno, Czech Republic — ²Department of Solid State Physics, Faculty of Science, Masaryk University, Kotlarska 2, CZ-611 37, Brno, Czech Republic — ³Present address: Department of Theory, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany — ⁴Department of Materials Science and Engineering, University of Pennsylvania, 3231 Walnut St., Philadelphia, PA 19104-6272, U.S.A.

A theoretical study of magnetic behavior of iron along the tetragonal bcc-fcc (Bain’s) and trigonal transformation paths at various atomic volumes is presented. The total energies and magnetic moments are calculated within both GGA and LSDA and are displayed in contour plots as functions of deformation and volume; the all-electron full potential linearized augmented plane wave method (FLAPW) within the framework of density functional theory (DFT) implemented in the Wien97 package is used. The borderlines between the non-magnetic, ferromagnetic and selected antiferromagnetic phases are shown. Stability of tetragonal and trigonal magnetic phases of γ-Fe is discussed.