Premium
Orientation effects on the magnetic properties of a pair Cr 6 and V 6 atomic clusters embedded in bulk Fe
Author(s) -
AlvaradoLeyva P. G.,
DorantesDávila J.
Publication year - 2003
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200301625
Subject(s) - magnetic moment , cluster (spacecraft) , condensed matter physics , antiparallel (mathematics) , atomic physics , orientation (vector space) , electronic structure , coupling (piping) , materials science , crystallography , chemistry , molecular physics , physics , magnetic field , geometry , mathematics , quantum mechanics , computer science , metallurgy , programming language
The magnetic and electronic properties of a pair Cr 6 and V 6 atomic clusters embedded in bulk Fe are determined by using a realistic spd‐band Hubbard‐like model. The spin density distribution is calculated self‐consistently in the unrestricted Hartree–Fock approximation. The local magnetic moments μ ( i ) and the density of electronic states ρ i ( ε ) are obtained at various atoms i of the cluster and of the surrounding Fe matrix. We consider two different orientations between the clusters, or better still the axis of symmetry of the clusters: collinear (C) and non‐collinear (NC). For all the cases studied the interface magnetic coupling between cluster and matrix moments is antiparallel. The Fe moments close to the cluster are slighty reduced, and the μ ( i ) of Cr and V atoms at the interface are often much larger than the Cr bulk moments (e.g. μ ( i ) = –1.39 μ B for Cr 6 in Fe in both orientations). We compare the results with the corresponding results for just one Cr 6 and V 6 atomic cluster embedded in bulk Fe.