First-principles study of the structural stability of L1<sub>1</sub> order in Pt-based alloys
Antje Dannenberg; Markus Ernst Gruner; Peter Entel; Antje Dannenberg; Department of Physics and Center for Nanointegration, CENIDE, University of Duisburg-Essen, 47048 Duisburg, Germany; Markus Ernst Gruner; Department of Physics and Center for Nanointegration, CENIDE, University of Duisburg-Essen, 47048 Duisburg, Germany; Peter Entel; Department of Physics and Center for Nanointegration, CENIDE, University of Duisburg-Essen, 47048 Duisburg, Germany
Журнал:
Journal of Physics: Conference Series
Дата:
2010-01-01
Аннотация:
We investigate in the framework of density functional theory the structural and electronic properties of stoichiometric L1<sub>1</sub> ordered transition metal alloys of Pt and the 3d transition metals Mn, Fe, Co, Ni and Cu. A marked dependence of the energy difference between L1<sub>1</sub> and L1<sub>0</sub> structure on the valence electron concentration is encountered, with the L1<sub>1</sub> order being the preferred structure for CuPt, whereas the other alloys favor the L1<sub>0</sub> arrangement. The changes of the electronic density of states on composition are well represented within a rigid-band-picture, while the transition from L1<sub>0</sub> to L1<sub>1</sub> order is accompanied by a characteristic redistribution of the minority spin states around the Fermi level.
512.6Кб