An ab-initio study of topological and transport properties of YAuPb

Abstract

In the last few decades, the study of topological materials has been carried out on an extensive scale. Half-Heusler alloys are well known for their topological behaviours. In this work, we present a detailed study of topological properties of a ternary Half-Heusler alloy, YAuPb, using the tight-binding approach. We have calculated some important topological properties which includes$-$ finding nodes and their chiralities, Berry curvature ($\boldsymbol\Omega$) and the surface-states. Based on the study of these properties, we categorise the material as non-trivial topological semimetal. Besides the topological behaviours, we present a comparative study of temperature dependent transport properties corresponding to the chemical potential ($\mu$) of the Fermi level and the node points. The results obtained from the calculations of electrical conductivity per unit relaxation time ($\boldsymbol\sigma/\tau$) and the electronic part of thermal conductivity per unit relaxation time ($\boldsymbol\kappa_0$) indicates the conducting nature of the material to both the heat and electricity. Furthermore, the negative value of $S$ obtained, indicates the n-type behaviour of the compound. The calculated value of electronic specific heat (Pauli magnetic susceptibility) corresponding to Fermi level is $\sim 0.03 \hspace{1mm}(0.18) \times 10^{-2}$ $ Jmol^{-1}K^{-1}$ ($\sim 1.21 \hspace{1mm}(1.14) \times 10^{-10}$ $ m^{3}mol^{-1}$) at 50 (300) K. This work suggests that YAuPb is a promising candidate of non-trivial topological semimetals which can be employed in transmission of heat and electricity, and as n-type material within the temperature range of 50-300 K.