Phonon-Induced Topological Transition to a Type-II Weyl Semimetal

Abstract: Given the importance of crystal symmetry for the emergence of topological quantum states, we have studied, as exemplified in NbNiTe2, the interplay of crystal symmetry, atomic displacements (lattice vibration), band degeneracy, and band topology. For NbNiTe2 structure in space group 53 (Pmna) - having an inversion center arising from two glide planes and one mirror plane with a 2-fold rotation and screw axis - a full gap opening exists between two band manifolds near the Fermi energy. Upon atomic displacements by optical phonons, the symmetry lowers to space group 28 (Pma2), eliminating one glide plane along c, the associated rotation and screw axis, and the inversion center. As a result, twenty Weyl points emerge, including four type-II Weyl points in the G-X direction at the boundary between a pair of adjacent electron and hole bands. Thus, optical phonons may offer control of the transition to a Weyl fermion state.