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In the search for experimental signatures of quantum anomalies, the layeredDirac materials ZrTe$_{5}$ and HfTe$_{5}$ have received much attention forpotentially hosting a chiral anomaly. These materials exhibit a negativelongitudinal magnetoresistance (NLMR) that is taken as a signature of brokenchiral symmetry. The anomalous transport properties of ZrTe$_{5}$ andHfTe$_{5}$ are known to strongly correlate with the presence of Te vacancies,prompting questions as to the microscopic mechanism driving the NLMR. In thiswork, the effect of Te vacancies on the electronic structure of ZrTe$_{5}$ andHfTe$_{5}$ is investigated via first-principles calculations to garner insightinto how they may modulate the transport properties of these materials. WhileTe vacancies act as a source of effective compressive strain, they also producelocal changes to the electronic structure that cannot be explained simply asvolume effects. The reorganization of the electronic structure near the Fermienergy indicates that Te vacancies can rationalize both spectroscopic andtransport measurements that have remained elusive in prior first-principlesstudies. These results show that Te vacancies contribute, at least in part, tothe anomalous transport properties of ZrTe$_{5}$ and HfTe$_{5}$ and offer apath towards understanding the possibility of a chiral anomaly in thesematerials.

Te Vacancy-Driven Anomalous Transport in ZrTe$_{5}$ and HfTe$_{5}$