Original title: Structure and magnetism of iron and iron overlayers from the first principles
Authors: Friák, Martin ; Šob, Mojmír ; Vitek, V.
Document type: Papers
Conference/Event: International Conference on Materials structure and Micromechanics of Fracture /3./, Brno (CZ), 2001-06-27 / 2001-06-29
Year: 2001
Language: eng
Abstract: 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 fl Fe is discussed. The calculated phase boundaries are used to predict the lattice parameters and magnetic states of iron overlayers on various (001) substrates.
Keywords: electronic structure; iron overlayers; magnetism of iron
Project no.: CEZ:AV0Z2041904 (CEP), GA106/99/1178 (CEP), ME 264, INT9605232 (CEP)
Funding provider: GA ČR, GA MŠk, -
Host item entry: Proceedings of 3rd International Conference on Materials Structure & Micromechanics of Fracture, ISBN 80-214-1892-3

Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0074604

Permalink: http://www.nusl.cz/ntk/nusl-26472


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Research > Institutes ASCR > Institute of Physics of Materials
Conference materials > Papers