Work

First-principles investigation of XC- functionals and spin–orbit coupling in the LaPdBi Heusler alloy for energy harvesting applications

Year: 2025

Type: article

Abstract: In this work, we present a comprehensive ab initio investigation of the half-Heusler alloy (h-HA) LaPdBi using density functional theory (DFT) with multiple exchange–correlation functionals, including PBE-GGA, LDA, TB-mBJ, HSE06, and spin–orbit coupling (SOC). Structural stability analysis confirms that the Y5 phase is the most stable configuration with a lattice constant of 6.9597 Å and negative formation energy, indicating thermodynamic stability. The calculated elastic constants satisfy the Born–Huang criteria, confirming mechanical stability and ductility. Electronic band structure results reveal a narrow direct band gap ranging from 0.15 eV (LDA) to 0.31 eV (HSE06), which reduces drastically to 0.06 eV under SOC. Effective mass calculations suggest higher electron mobility compared to holes, highlighting n-type doping as more favorable. Thermoelectric transport properties were analyzed in the temperature range 100–1200 K. Both p-type and n-type LaPdBi exhibit promising Seebeck coefficients, with maximum ZT values approaching ∼1 at mid and high temperatures. The results suggest that LaPdBi is a mechanically robust, thermally stable, and electronically tunable half-Heusler alloy with strong potential for mid-high temperature thermoelectric energy conversion.

Source: Solid State Communications

DOI: 10.1016/j.ssc.2025.116298

Authors: Beenaben S S, Radha Sankararajan, Srinivasan Manickam, K KlintonBrito

Institution: Sri Sivasubramaniya Nadar College of Engineering

Language: English

Topic: Heusler alloys: electronic and magnetic properties

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: hybrid

Estimated APC paid: $2,960