Počet záznamů: 1  

Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms

  1. 1.
    0435419 - UFM-A 2015 RIV GB eng J - Článek v odborném periodiku
    Zhang, L. - Šob, Mojmír - Wu, Z. - Zhang, Y. - Lu, G-H.
    Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms.
    Journal of Physics-Condensed Matter. Roč. 26, č. 8 (2014), 086002-1-086002-17. ISSN 0953-8984
    Grant CEP: GA MŠk(CZ) ED1.1.00/02.0068; GA ČR(CZ) GAP108/12/0311; GA AV ČR IAA100100920
    Institucionální podpora: RVO:68081723
    Klíčová slova: electronic structure * magnetism * iron * ab initio calculations
    Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
    Impakt faktor: 2.346, rok: 2014

    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.
    Trvalý link: http://hdl.handle.net/11104/0239307