Prediction of Ideal Topological Semimetals with Triply Degenerate Points in the NaCu3Te2 Family

Abstract

© 2017 American Physical Society. Triply degenerate points (TDPs) in band structure of a crystal can generate novel TDP fermions without high-energy counterparts. Although identifying ideal TDP semimetals, which host clean TDP fermions around the Fermi level (EF) without coexisting with other quasiparticles, is critical to explore the intrinsic properties of this new fermion, it is still a big challenge and has not been achieved up to now. Here, we disclose an effective approach to search for ideal TDP semimetals via selective band crossing between antibonding s and bonding p orbitals along a line in the momentum space with C3v symmetry. Applying this approach, we have successfully identified the NaCu3Te2 family of compounds to be ideal TDP semimetals, where two, and only two, pairs of TDPs are located around the EF. Moreover, we demonstrate a fundamental mechanism to modulate energy splitting between a pair of TDPs, and we illustrate the intrinsic features of TDP Fermi arcs in these ideal TDP semimetals.