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Kramers theorem-enforced Weyl fermions: Theory and Materials Predictions (Ag$_3$BO$_3$, TlTe$_2$O$_6$ and Ag$_2$Se related families)

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This paper is available in a repository.

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Abstract

Symmetry places strong constraints on the electronic features of crystals. By considering the role of time-reversal, $\mathcal{T}$, symmetry in structurally chiral crystals with significant spin-orbit interaction, we show that Kramers theorem may lead to the realization of topologically robust Weyl fermionic excitations \textit{pinned} to the time-reversal-invariant crystal momenta. By constructing a tight-binding model for $\mathcal{T}$-invariant chiral crystals in space group 16 (SG-16), we demonstrate the conditions under which Kramers theorem-enforced Weyl fermions are universal features. We identify their unique topological properties and use density functional theory to predict that Ag$_3$BO$_3$ (SG-156), TlTe$_2$O$_6$ (SG-150), and Ag$_2$Se (SG-19) are examples of Kramers theorem-enforced Weyl metals. Our results demonstrate a methodology that can be utilized for identifying novel gapless topological states in real materials [Ag3BO3 (SG-156 class), TlTe2O6 (SG-150 class), and Ag2Se (SG-19 class) families of compounds]. ; Comment: 26 pages, 5 Figures; Related results and papers at http://physics.princeton.edu/zahidhasangroup/index_WS.html