Topological properties of MoP[formula omitted]N[formula omitted] (x = 0, 0.25, 0.5, 0.75, 1) compounds: A density functional approach

Abstract

Triply Degenerate Point (TDP) fermions in tungsten–carbide-type materials such as MoP which represent new topological states of quantum matter, have generated great interest recently. However, the TDPs in these materials are found to be far below the Fermi level (∼ −1.5eV) leading to the TDP fermions having less contribution to low-energy quasiparticle excitations. Here, we theoretically investigate the existence of TP fermions with TDPs close to the Fermi level in MoN, which has the same structure as MoP, and the ternary MoP1−xNx ordered alloys which their crystal structure is defined by replacing P atoms by N atoms in MoP compound. The topological properties of MoP1−xNx (x = 0, 0.25, 0.5, 0.75, 1) ordered alloys are systematically investigated by combining first-principles calculations and Wannier tight-binding analysis. The obtained Wannier Charge Centers (WCCs) are applied to calculate the topological invariant Z2 number. Our calculations show that hexagonal MoP, MoP0.75N0.25, MoP0.25N0.75, and MoN compounds are topological semimetals hosting triply degenerate nodal points resulting from band crossing between degenerate and nondegenerate bands along the high-symmetry directions of the Brillouin Zone, being protected by crystalline symmetries. Among these compounds, the triple degenerate points in MoP0.75N0.25 are much closer to the Fermi level. MoP0.75N0.25 hosts some points slightly above (42 meV, 73 meV and 87 meV) the Fermi energy. On the other hand, our ab initio calculations suggest that the MoP0.5N0.5 compound with orthorhombic structure does not host any triple degenerate point. It hosts a multitude of topological features including Weyl Points and nodal lines. The calculations indicate that these nodal lines are located in the vicinity of Fermi level.