Anab initiostudy of topological and transport properties of YAuPb

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 (Ω) and the surface-states. Five pairs of characteristic nodes with equal and opposite chiralities are obtained. 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 (μ) of the Fermi level and the node points. The temperature range chosen for the study is 50-300 K. The results obtained from the calculations of electrical conductivity per unit relaxation time (/τ) and the electronic part of thermal conductivity per unit relaxation time (₀) indicates the conducting nature of the material to both the heat and electricity. At the Fermi level, the value of Seebeck coefficient (S) is found to be ∼-9.07(-35.95) μV K^-1at 50(300) K. The negative value ofSindicates the n-type behaviour of the compound. The calculated value of electronic specific heat (Pauli magnetic susceptibility) corresponding to Fermi level is ∼0.03(0.18) × 10^-2 J mol^-1 K^-1(∼1.21(1.14) × 10^-10 m³ 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.