A systematic analysis of the chemical order, structure stability and magnetic behaviour of small transition metal binary nanoalloys is performed employing spin-polarised ab-initio simulations. The doping of icosahedral geometries at 13 and 19 atoms of magnetic materials with two impurities both magnetic (Fe, Co, Ni, Pt) and non-magnetic (Ag, Cu) is considered. In CoFe, the most favourable substitutional sites are those which maximise the total magnetic moment of the system: Fe dopants tend to occupy surface sites while Co atoms stay in the inner. For all the other nanoalloys, the doping sites respect a chemical order that leads to a surface energy minimization often followed by a depression of the total magnetization. The ferromagnetic arrangement is always the energetically most favourable order apart from the Ag-doped case where the anti-ferromagnetic alignment is almost degenerate to the ferromagnetic phase.
Chemical order and magnetic properties in small Mx−2N2 nanoalloys / C. Di Paola, F. Baletto. - In: THE EUROPEAN PHYSICAL JOURNAL. D, ATOMIC, MOLECULAR AND OPTICAL PHYSICS. - ISSN 1434-6060. - 67:3(2013), pp. 49.1-49.6. [10.1140/epjd/e2013-30561-4]
|Titolo:||Chemical order and magnetic properties in small Mx−2N2 nanoalloys|
|Settore Scientifico Disciplinare:||Settore FIS/03 - Fisica della Materia|
|Data di pubblicazione:||2013|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1140/epjd/e2013-30561-4|
|Appare nelle tipologie:||01 - Articolo su periodico|