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

Research output: Contribution to journalArticle

Original languageEnglish
Number of pages6
JournalEuropean Physical Journal D
Accepted/In press2013

King's Authors


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.

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