Crystalline symmetry-protected non-trivial topology in prototype compound BaAl$_4$

TL;DR

This paper predicts that BaAl$_4$, a common crystal structure, hosts a topologically non-trivial Dirac semimetal state with unique electronic features, confirmed by experiments showing large magnetoresistance and quantum oscillations.

Contribution

It demonstrates that BaAl$_4$ is a topological semimetal with Dirac points and nodal lines, revealing a new role for this common structure in topological materials.

Findings

BaAl$_4$ hosts a three-dimensional Dirac spectrum with non-trivial topology.

Experimental measurements confirm the predicted multiband semimetal structure.

Large, unsaturating positive magnetoresistance observed in BaAl$_4$.

Abstract

The BaAl$_4$ prototype crystal structure is the most populous of all structure types, and is the building block for a diverse set of sub-structures including the famous ThCr$_2$Si$_2$ family that hosts high-temperature superconductivity and numerous magnetic and strongly correlated electron systems. The MA$_4$ family of materials (M=Sr, Ba, Eu; A=Al, Ga, In) themselves present an intriguing set of ground states including charge and spin orders, but have largely been considered as uninteresting metals. Using electronic structure calculations, symmetry analysis and topological quantum chemistry techniques, we predict the exemplary compound BaAl$_4$ to harbor a three-dimensional Dirac spectrum with non-trivial topology and possible nodal lines crossing the Brillouin zone, wherein one pair of semi-Dirac points with linear dispersion along the $k_z$ direction and quadratic dispersion along the $k_x/k_y$ direction resides on the rotational axis with $C_{4v}$ point group symmetry. Electrical transport measurements reveal the presence of an extremely large, unsaturating positive magnetoresistance in BaAl$_4$ despite an uncompensated band structure, and quantum oscillations and angle-resolved photoemission spectroscopy measurements confirm the predicted multiband semimetal structure with pockets of Dirac holes and a Van Hove singularity (VHS) remarkably consistent with the theoretical prediction. We thus present BaAl$_4$ as a new topological semimetal, casting its prototype status into a new role as building block for a vast array of new topological materials.