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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. [ABSTRACT FROM AUTHOR]

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 Fe 2-x V x PO 5 (x = 0, 0.5, 1, 1.5, 2) compounds. Our results show that Fe 2 PO 5 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. V 2 PO 5 is a ferromagnetic (FM) nodal line half-metal with a 100% spin-polarized Weyl nodal line. After doping, we find that Fe 1.5 V 0.5 PO 5 , Fe 1 V 1 PO 5 and Fe 0.5 V 1.5 PO 5 all take ferrimagnetic (FiM) ordering, with the Fe and V atoms taking opposite spin directions. Both Fe 1.5 V 0.5 PO 5 and Fe 0.5 V 1.5 PO 5 are FiM half-metals. Meanwhile, they show several pairs of fully spin-polarized Weyl points near the Fermi level. Fe 1 V 1 PO 5 is a FiM semiconductor with different sizes of band gaps in different spin channels. These Fe 2-x V x PO 5 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.