Theoretical Discovery/Prediction: Weyl Semimetal states in the TaAs material (TaAs, NbAs, NbP, TaP) class

TLDR

The discovery of Dirac fermions in graphene and topological insulators has spurred interest in condensed‑matter realizations of massless quasiparticles, leading to the concept of Weyl semimetals that exhibit unique transport properties. The authors theoretically identify the first Weyl semimetal among stoichiometric, inversion‑symmetry‑breaking compounds TaAs, NbAs, NbP, and TaP. First‑principles calculations predict spin‑polarized Weyl cones and Fermi‑arc surface states in TaAs, with multiple arcs arising from pairs of Weyl points of identical chiral charge, establishing TaAs as the first topological semimetal that does not require fine‑tuning and providing the theoretical basis for its experimental observation.

Abstract

The recent discoveries of Dirac fermions in graphene and on the surface of topological insulators have ignited worldwide interest in physics and materials science. A Weyl semimetal is an unusual crystal where electrons also behave as massless quasi-particles but interestingly they are not Dirac fermions. These massless particles, Weyl fermions, were originally considered in massless quantum electrodynamics but have not been observed as a fundamental particle in nature. A Weyl semimetal provides a condensed matter realization of Weyl fermions, leading to unique transport properties with novel device applications. Here, we THEORETICALLY identify the first Weyl semimetal in a class of stoichiometric materials (TaAs, NbAs, NbP, TaP), which break crystalline inversion symmetry, including TaAs, TaP, NbAs and NbP. Our first-principles calculation-based predictions on TaAs reveal the spin-polarized Weyl cones and Fermi arc surface states in this compound. We also observe pairs of Weyl points with the same chiral charge which project onto the same point in the surface Brillouin zone, giving rise to multiple Fermi arcs connecting to a given Weyl point. Our results show that TaAs is the first topological semimetal identified which does not depend on fine-tuning of chemical composition or magnetic order, greatly facilitating an exploration of Weyl physics in real materials. (Note added: This theoretical prediction of November 2014 (see paper in Nature Communications) was the basis for the first experimental discovery of Weyl Fermions and topological Fermi arcs in TaAs recently published in Science (2015) at this http URL)