Abstract:
In this article, we report theoretical investigations of topological and thermoelectric properties of the non-centrosymmetric compound LiAuTe which forms into a dynamically
stable FCC structure of space group F¯43m. While HSE calculations reveal the compound as
a topological semi-metal with a band inversion at the Γ-point, a high value of m∗
e/m∗
h as per
its band structure calculations indicates its arising thermoelectric properties. From further investigations of thermoelectricity, the Seeback coefficient and power factor are −136 µV/K and
2.1 × 1011 W · m−1 · K−2 · s
−1, respectively, which are comparable to those of well-known thermoelectric materials like HgTe, SnTe, etc. The theoretical investigations show that LiAuTe carries
huge potentials for applications in spintronics as well as thermoelectricity, therefore needs to be
synthesized and investigated experimentally.
