Dresden 2011 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 8: Magnetic Particles/ Clusters I
MA 8.2: Vortrag
Montag, 14. März 2011, 15:00–15:15, HSZ 103
Interplay between chemical and magnetic order in CoRh nanoparticles: A first principles theoretical study — •Luis Enrique Diaz Sanchez1, Jesus Dorantes Davila2, and Gustavo Pastor1 — 1Institut für theoretische physik, Universität Kassel, Heinrich Plett Str. 40, 34132 Kassel, Germany — 2Instituto de fisica, Universidad Autonoma de San Luis Potosi, Alvaro Obregon 64, 78000 San Luis Potosi, Mexico
The ground-state magnetic properties of Co_xRh_{1-x} nanoparticles having sizes N=43, 273 and 531 atoms, and Co concentrations X = 0, 0.25, 0.5, and 0.75 are investigated in the framework of density functional theory. The role of chemical order on the magnetic behavior is quantified by considering different fully-segregated face-centered cubic atomic arrangements showing both spherical and planar CoRh interfaces: core-shell and left-right subclusters. The ground-state magnetization for each cluster is determined by using a fixed-moment method. Electron correlation effects are discussed by comparing the results of LSDA and GGA exchange-correlation functionals. All considered CoRh clusters are found to be magnetic with an average spin moment that is larger than in macroscopic alloys with similar concentrations. The effect of embedding pure Co (Rh) clusters with Rh (Co) outer shells is analyzed.