Model Hamiltonian parameters for half-metallic ferromagnets NiMnSb and CrO2

Details Model Hamiltonian parameters for half-metallic ferromagnets NiMnSb and CrO2 Model Hamiltonian parameters for half-metallic ferromagnets NiMnSb and CrO2

2006-03-10

arxiv.org/abs/cond-mat/0603305v2

Phys. Rev. B 74, 024419 (2006)

Physics

Condensed Matter

Strongly Correlated Electrons

12 pages, 10 figures, 2 tables

Scientific paper

10.1103/PhysRevB.74.024419

Using the recently developed Nth-order muffin-tin-orbital (NMTO) based downfolding technique we revisit the electronic properties of half-metallic ferromagnets, the semi-Heusler NiMnSb and rutile CrO2. The NMTO Wannier orbitals for the Mn-d and Cr-t2g manifolds are constructed and the mechanism of chemical bonding is discussed. The effective hopping Hamiltonian parameters are calculated using a NMTO downfolded basis set. We propose model Hamiltonian parameters with possibly minimal basis sets for both half-metallic ferromagnetic alloys.

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