Publication details

Ab initio study of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path


ZELENÝ Martin FRIÁK Martin ŠOB Mojmír

Year of publication 2011
Type Article in Periodical
Magazine / Source Physical Review B
MU Faculty or unit

Faculty of Science

Field Solid matter physics and magnetism
Keywords Ab initio calculation; electronic structure; magnetism; trigonal deformation
Description A detailed theoretical study of structural and magnetic behavior of iron, cobalt, and nickel along the trigonal transformation paths at various volumes per atom is presented. The borderlines between various magnetic modification are shown for Fe and Ni. In the case of Ni, these phase boundaries between nonmagnetic and ferromagnetic phases occur even at the experimental value of volume per atom. 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 nonmagnetic arrangement, but at low volumes per atom around the fcc structure, phase boundaries between the ferromagnetic high-spin, ferromagnetic low-spin, and antiferromagnetic states have been found.
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