4 research outputs found
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
Origin and Properties of the Gap in the Half-Ferromagnetic Heusler Alloys
We study the origin of the gap and the role of chemical composition in the
half-ferromagnetic Heusler alloys using the full-potential screened KKR method.
In the paramagnetic phase the C1_b compounds, like NiMnSb, present a gap.
Systems with 18 valence electrons, Z_t, per unit cell, like CoTiSb, are
semiconductors, but when Z_t > 18 antibonding states are also populated, thus
the paramagnetic phase becomes unstable and the half-ferromagnetic one is
stabilized. The minority occupied bands accommodate a total of nine electrons
and the total magnetic moment per unit cell in mu_B is just the difference
between Z_t and . While the substitution of the transition metal
atoms may preserve the half-ferromagnetic character, substituting the atom
results in a practically rigid shift of the bands and the loss of
half-metallicity. Finally we show that expanding or contracting the lattice
parameter by 2% preserves the minority-spin gap.Comment: 11 pages, 7 figures New figures, revised tex
The effect of the spin-orbit interaction on the band gap of half-metals
The spin-orbit interaction can cause a nonvanishing density of states (DOS)
within the minority-spin band gap of half-metals around the Fermi level. We
examine the magnitude of the effect in Heusler alloys, zinc-blende half metals
and diluted magnetic semiconductors, using first-principles calculations. We
find that the ratio of spin-down to spin-up DOS at the Fermi level can range
from below 1% (e.g. 0.5% for NiMnSb) over several percents (4.2% for (Ga,Mn)As)
to 13% for MnBi.Comment: 5 pages, 3 figure