Magnetism, half-metallicity, and topological signatures in Fe2-xVxPO5 (x = 0, 0.5, 1, 1.5, 2) materials: a potential class of advanced spintronic materials.

ABSTRACT

Novel spintronic materials combining both magnetism and nontrivial topological electronic structures have attracted increasing attention recently. Here, we systematically studied the doping effects, magnetism, half-metallicity, and topological properties in the family of Fe2-xVxPO5 (x = 0, 0.5, 1, 1.5, 2) compounds. Our results show that Fe2PO5 takes an antiferromagnetic (AFM) ordering with a zero total magnetic moment. Meanwhile, the material hosts a Dirac nodal line and a Weyl nodal line near the Fermi level. V2PO5 is a ferromagnetic (FM) nodal line half-metal with a 100% spin-polarized Weyl nodal line. After doping, we find that Fe1.5V0.5PO5, Fe1V1PO5 and Fe0.5V1.5PO5 all take ferrimagnetic (FiM) ordering, with the Fe and V atoms taking opposite spin directions. Both Fe1.5V0.5PO5 and Fe0.5V1.5PO5 are FiM half-metals. Meanwhile, they show several pairs of fully spin-polarized Weyl points near the Fermi level. Fe1V1PO5 is a FiM semiconductor with different sizes of band gaps in different spin channels. These Fe2-xVxPO5 materials not only provide a good research platform to study the novel properties combining magnetism and nontrivial band topology, but also have promising applications in spintronic applications.