Vn. Antonov et al., Electronic structure and x-ray magnetic circular dichroism in Cu3Au-type transition metal platinum alloys - art. no. 024402, PHYS REV B, 6402(2), 2001, pp. 4402
The electronic structure and x-ray magnetic circular dichroism (XMCD) in XP
t3 (X = V, Cr, Mn, Fe, Co, Ni) and X3Pt (X= Fe, Co, Ni) compounds are inves
tigated theoretically from first principles, using the fully relativistic D
irac LMTO band structure method. The electronic structure is obtained with
the local spin-density approximation (LSDA). Theoretically calculated spin
and orbital magnetic moments are found to be in good agreement with neutron
and XMCD experimental data. An interpretation for systematic trends seen i
n the orbital and spin magnetic moments of the series XPt3 is presented by
analyzing the calculated spin- and orbital-projected density of d states. T
he important role of hybridization between the 3d transition metal and Pt d
states in the formation of the orbital magnetic moments at the Pt site is
emphasized. The x-ray absorption spectra as well as the x-ray circular magn
etic dichroism at the K, L-2,L-3, and M-2,M-3 edges for transition metal si
tes and L-2,L-3, M-2,M-3, M-4,M-5, N-2,N-3, N-4,N-5, N-6,N-7, and O-2,O-3 e
dges for Pt sites are calculated for all nine compounds. Good agreement bet
ween theory and the experiment is obtained. The XMCD sum rules are used to
compute the spin and orbital magnetic moments and the results are compared
to the direct calculations.