Anab initio study of topological and transport properties of YAuPb. (10th September 2021)

• Record Type: Journal Article
• Authors: Pandey, Vivek; Sihi, Antik; Pandey, Sudhir K
• Is Part Of: Journal of physics. Volume 33:Number 47(2021)
• Publication Date: 2021-09-10
• Subjects: topological properties -- transport properties -- first principle calculations; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ac216d
• Languages: English
• ISSNs: 0953-8984

Abstract

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 (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 ( σ / τ ) and the electronic part of thermal conductivity per unit relaxation time ( κ 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) μ V K −1 at 50(300) K. The negative value of S indicates 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 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.