Origin and Properties of the Gap in the Half-Ferromagnetic Heusler Alloys

Details Origin and Properties of the Gap in the Half-Ferromagnetic Heusler Alloys Origin and Properties of the Gap in the Half-Ferromagnetic Heusler Alloys

2002-03-26

arxiv.org/abs/cond-mat/0203534v3

Physical Review B 66, 134428 (2002)

Physics

Condensed Matter

11 pages, 7 figures New figures, revised text

Scientific paper

10.1103/PhysRevB.66.134428

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 $2 \times 9$. While the substitution of the transition metal atoms may preserve the half-ferromagnetic character, substituting the $sp$ 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.

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