Antiferromagnetism and segregation in cuboctahedral FePt nanoparticles

In: Journal of physics. D, Applied physics, Jg. 41 (2008) ; Nr. 13, S. 134015 (6 pages)
ISSN: 1361-6463, 0022-3727, 0262-8171
Zeitschriftenaufsatz / Fach: Physik
Zentrale wissenschaftliche Einrichtungen » Center for Nanointegration Duisburg-Essen (CeNIDE)
Total energies and magnetic properties of unsupported cuboctahedral near-stoichiometric FePt nanoparticles with up to 561 atoms are compared by means of large scale ab initio calculations within the framework of density functional theory. The results show that for L10 ordered alloys, the two (0 0 1) surfaces perpendicular to the shortened c-axis are preferably covered by Pt atoms. Also, layer-wise antiferromagnetic (AF) configurations are found with practically degenerate energies for perfectly ordered structures. The latent AF tendencies are suppressed by compositional disorder in the core layers.