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Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms
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SYSNO ASEP 0435419 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms Author(s) Zhang, L. (CN)
Šob, Mojmír (UFM-A) RID, ORCID
Wu, Z. (CN)
Zhang, Y. (CN)
Lu, G-H. (CN)Number of authors 5 Source Title Journal of Physics-Condensed Matter. - : Institute of Physics Publishing - ISSN 0953-8984
Roč. 26, č. 8 (2014), 086002-1-086002-17Number of pages 17 s. Language eng - English Country GB - United Kingdom Keywords electronic structure ; magnetism ; iron ; ab initio calculations Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects ED1.1.00/02.0068 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GAP108/12/0311 GA ČR - Czech Science Foundation (CSF) IAA100100920 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) Institutional support UFM-A - RVO:68081723 UT WOS 000331952100010 DOI 10.1088/0953-8984/26/8/086002 Annotation We present a comprehensive study of the relationship between the ferromagnetism and the structural properties of Fe systems from three-dimensional ones to isolated atoms based on the spin-density functional theory. We have found a relation between the magnetic moment and the volume of the Voronoi polyhedron, determining, in most cases, the value of the total magnetic moment as a function of this volume with an average accuracy of 0.28 mu_ B and of the 3d magnetic moment with an average accuracy of 0.07 mu_ B when the atomic volume is larger than 22 Å3. Also, we extend the validity of the Stoner model to lowdimensional structures, such as atomic chains, freestanding monolayers and surfaces, determining the Stoner parameter for these systems. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2015
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