Quantized non-Abelian, Berry's flux and higher-order topology of Na$_3$Bi

Recent theoretical works on effective, four-band models of three-dimensional, Dirac semimetals suggest the generic planes in momentum space, orthogonal to the direction of nodal separation, and lying between two Dirac points are higher-order topological insulators, supporting gapped, edge-states. Furthermore, the second homotopy classification of four-band models shows the higher-order topological insulators support quantized, non-Abelian Berry's flux and the Dirac points are monopoles of $SO(5)$ Berry's connections. Due to the lack of suitable computational scheme, such bulk topological properties are yet to be determined from the \emph{ab initio} band structures of Dirac materials. In this work, we report first, comprehensive topological classification of \emph{ab initio} band structures of Na$_3$Bi, by computing Wilson loops of non-Abelian, Berry's connections for several, Kramers-degenerate bands. Our work shows the quantized, non-Abelian, Berry's flux can be used as a stable, bulk invariant for describing higher-order topology and topological phase transitions.