Large-Scale First-Principles Calculations of Magnetic Nanoparticles

In: NIC Symposium 2008 / Münster, Gernot; Wolf, Dietrich; Kremer, Manfred (Hrsg.)
Jülich: John von Neumann Institute for Computing (2008), S. 161-168
ISBN: 978-3-9810843-5-1
Buchaufsatz / Kapitel / Fach: Physik
Modern supercomputers as the IBM Blue Gene/L provide the possibility to investigate large systems containing several hundred transition metal atoms. We present results on two examples, the size dependent evolution of structure and magnetism of elemental iron nanoparticles and the identiļ¬cation of structural comparison of competing morphologies of near-stoichiometric Fe-Pt and Co-Pt nanoparticles, which are currently discussed as media for future ultra-high density recording applications.