Structure, phase stability, half-metallicity, and fully spin-polarized Weyl states in compound NaV2O4 : An example for topological spintronic material

Abstract

Here we systematically investigate the structure, phase stability, half-metallicity, and topological electronic structure for a topological spintronic material $\mathrm{Na}{\mathrm{V}}_{2}{\mathrm{O}}_{4}$. The material has a tetragonal structure with excellent dynamical and thermal stabilities. It shows a half-metallic ground state, where only the spin-up bands are present near the Fermi level. These bands are demonstrated to form a nodal line with the double degeneracy on the ${k}_{z}=0$ plane. The nodal line is robust against spin-orbit coupling, under the protection of the mirror symmetry. The nodal line band structure is very clean, thus the drumhead surface states can be clearly identified. Remarkably, the nodal line and drumhead surface states have the $100%$ spin polarization, which are highly desirable for spintronics applications. In addition, by shifting the magnetic field in-plane, we find that the nodal line can transform into a single pair of Weyl nodes. The nodal-line and Weyl-node fermions in the bulk, as well as the drumhead fermions on the surface are all fully spin-polarized, which may generate interesting physical properties and promising applications.