5 research outputs found
Accurate evaluation of the interstitial KKR-Green function
It is shown that the Brillouin zone integral for the interstitial KKR-Green
function can be evaluated accurately by taking proper care of the free-electron
singularities in the integrand. The proposed method combines two recently
developed methods, a supermatrix method and a subtraction method. This
combination appears to provide a major improvement compared with an earlier
proposal based on the subtraction method only. By this the barrier preventing
the study of important interstitial-like defects, such as an electromigrating
atom halfway along its jump path, can be considered as being razed.Comment: 23 pages, RevTe
Onset of magnetism in B2 transition metals aluminides
Ab initio calculation results for the electronic structure of disordered bcc
Fe(x)Al(1-x) (0.4<x<0.75), Co(x)Al(1-x) and Ni(x)Al(1-x) (x=0.4; 0.5; 0.6)
alloys near the 1:1 stoichiometry, as well as of the ordered B2 (FeAl, CoAl,
NiAl) phases with point defects are presented. The calculations were performed
using the coherent potential approximation within the Korringa-Kohn-Rostoker
method (KKR-CPA) for the disordered case and the tight-binding linear
muffin-tin orbital (TB-LMTO) method for the intermetallic compounds. We studied
in particular the onset of magnetism in Fe-Al and Co-Al systems as a function
of the defect structure. We found the appearance of large local magnetic
moments associated with the transition metal (TM) antisite defect in FeAl and
CoAl compounds, in agreement with the experimental findings. Moreover, we found
that any vacancies on both sublattices enhance the magnetic moments via
reducing the charge transfer to a TM atom. Disordered Fe-Al alloys are
ferromagnetically ordered for the whole range of composition studied, whereas
Co-Al becomes magnetic only for Co concentration >0.5.Comment: 11 pages with 9 embedded postscript figures, to be published in
Phys.Rev.
Slater-Pauling Behavior of the Half-Ferromagnetic Full-Heusler Alloys
Using the full-potential screened Korringa-Kohn-Rostoker method we study the
full-Heusler alloys based on Co, Fe, Rh and Ru. We show that many of these
compounds show a half-metallic behavior, however in contrast to the
half-Heusler alloys the energy gap in the minority band is extremely small.
These full-Heusler compounds show a Slater-Pauling behavior and the total
spin-magnetic moment per unit cell (M_t) scales with the total number of
valence electrons (Z_t) following the rule: M_t=Z_t-24. We explain why the
spin-down band contains exactly 12 electrons using arguments based on the group
theory and show that this rule holds also for compounds with less than 24
valence electrons. Finally we discuss the deviations from this rule and the
differences compared to the half-Heusler alloys.Comment: 10 pages, 8 figures, revised figure 3, new text adde