SCHEDULED MAINTENANCE
Promising half-metallicity in ductile NbF3: a first-principles prediction†
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Abstract
Materials with half-metallicity are long desired in spintronics. Using first-principles calculations, we predicted that the already-synthesized NbF3 crystal is a promising half-metal with a large exchange splitting and stable ferromagnetism. The mechanical stability, ductility and softness of the NbF3 crystal were confirmed by its elastic constants and moduli. The Curie temperature (TC = 120 K) estimated from the Monte Carlo simulations based on the 3D Ising model is above the liquid nitrogen temperature (78 K). The ferromagnetism and half-metallicity can be preserved on the surfaces of NbF3. The NbOF2 formed by substituting F with O atoms, however, has an antiferromagnetic ground state and a normal metallic band structure. This work opens an avenue for half-metallic materials and may find applications in spintronic devices.
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