Model Hamiltonian parameters for half-metallic ferromagnets NiMnSb and CrO2

Abstract

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.

12 pages, 10 figures, 2 tables

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• Ab-initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets
• Mechanisms and origins of half-metallic ferromagnetism in CrO2
• K${}_2$Cr${}_8$O${}_{16}$ predicted as a half-metallic ferromagnet: Scenario for a metal-insulator transition
• Engineering the electronic, magnetic and gap-related properties of the quinternary half-metallic Heusler alloys
• Ab-initio determined electronic and magnetic properties of half-metallic NiCrSi and NiMnSi Heusler alloys; the role of interfaces and defects
• Weakly-correlated nature of ferromagnetism in non symmorphic CrO${}_2$ revealed by bulk-sensitive soft X ray ARPES
• Effect of the double-counting functional on the electronic and magnetic properties of half-metallic magnets using the GGA+U method
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• Half-metallicity in NiMnSb: a Variational Cluster Approach with ab-initio parameters
• Correlated electronic structure with uncorrelated disorder
• Magnetic properties of half metal from the paramagnetic phase: DFT+DMFT study of exchange interactions in CrO${}_2$
• Spin-polarized ballistic conduction through correlated Au-NiMnSb-Au heterostructures
• Effects of Strong Interactions in a Half Metallic Magnet: a Determinant Quantum Monte Carlo Study