Electronic structure of ZrTe5

Abstract

Band-structure calculations were performed on Zr${\mathrm{Te}}_5$ to probe the puzzling behavior of the resistive anomaly observed in Zr${\mathrm{Te}}_5$ and Hf${\mathrm{Te}}_5$. This calculation shows that Zr${\mathrm{Te}}_5$ is a semimetal and that the carriers originate primarily from the tellurium $p$ orbitals. The nature of the bands is quite different from those in the structurally similar compound Nb${\mathrm{Se}}_3$, where the carriers are based on niobium $d$ orbitals.