Publication details

Structure and magnetism of iron and iron overlayers from the first principles


FRIÁK Martin ŠOB Mojmír VITEK Vaclav

Year of publication 2001
Type Article in Proceedings
Conference Proc. 3rd Int. Conf. on Materials Structure & Micromechanics of Fracture
MU Faculty or unit

Faculty of Science

Field Solid matter physics and magnetism
Keywords ab initio; iron overlayers; magnetism
Description A detailed theoretical study of magnetic behavior of iron along the bcc-fcc (Bain's) transformation paths at various atomic volumes is presented. The total energies are calculated by spin-polarized full-potential LAPW method and are displayed in contour plots as functions of tetragonal distortion $c/a$ and volume; borderlines between various magnetic phases are shown. Stability of tetragonal magnetic phases of $\gamma$-Fe is discussed. The calculated phase boundaries are used to predict the lattice parameters and magnetic states of iron overlayers on various (001) substrates.

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