Chemical order and magnetic properties in small Mx␣2N2 nanoalloys

TY - JOUR

T1 - Chemical order and magnetic properties in small Mx␣2N2 nanoalloys

AU - Baletto, Francesca

AU - Di Paola, Cono

PY - 2013

Y1 - 2013

N2 - 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) or non-magnetic (Cu, Ag) 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.

AB - 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) or non-magnetic (Cu, Ag) 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.

U2 - 10.1140/epjd/e2013-30561-4

DO - 10.1140/epjd/e2013-30561-4

M3 - Article

SN - 1434-6060

JO - European Physical Journal D

JF - European Physical Journal D

ER -