Regensburg 2010 – scientific programme

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KR: Fachverband Kristallographie

KR 10: Poster: Multiferroics (with MA, DF, KR, DS)

KR 10.70: Poster

Tuesday, March 23, 2010, 10:45–13:45, Poster A

First principles study of segregation and interface effects in magnetic CoRh nanoparticles — •Luis Enrique Diaz Sanchez, Jesus Dorantes Davila, and Gustavo Pastor — Institut für Theoretische Physik, Universität Kassel, Heinrich Plett. Str. 40, 34132 Kassel, Germany

The magnetic properties for Co_xRh_1−x nanoparticles in the size range N ≃ 50−250 atoms are investigated in the framework of density functional theory for concentrations x = 0.0, 0.25, 0.5, 0.75, and 1.0. CoRh clusters are found to be magnetic with an average spin moment per Co atom that is larger than in macroscopic alloys with similar concentrations. Results are given for the local and average spin moments, charge distribution, and density of electronic states for different types of segregation (e.g., core-shell, wetting, and non-wetting), interface mixing, and random alloys. The theoretical findings are discussed by comparison with available experiments.