Quantum Mechanical Study of the Electronic Structure and Thermoelectric Properties of Heusler Alloys

TL;DR

This study uses ab initio calculations to analyze the electronic, phononic, and thermoelectric properties of Heusler alloys, aiming to understand their half-metallicity and guide the design of new materials for spintronic applications.

Contribution

It provides a comprehensive ab initio analysis of multiple Heusler alloys, linking electronic structure, phonon dispersion, and stability to their half-metallic properties.

Findings

Phonon dispersion confirms thermodynamic stability of alloys.

Electrical conductivity correlates with minority-spin bandgap.

Guidelines for element selection in designing half-metallic Heusler alloys.

Abstract

Heusler alloys were discovered in 1903, and materials with half-metallic characteristics have drawn more attention from researchers since the advances in semiconductor industry. Heusler alloys have found application as spin-filters, tunnel junctions or giant magnetoresistance (GMR) devices in technological applications. In this work, the electronic structures, phonon dispersion, thermal properties, and electrical conductivities of PdMnSn and six novel alloys (AuCrSn, AuMnGe, Au2MnSn, Cu2NiGe, Pd2NiGe and Pt2CoSn) along with their magnetic moments are studied using ab initio calculations to understand the roots of half-metallicity in these alloys of Heusler family. From the phonon dispersion, the thermodynamic stability of the alloys in their respective phases is assessed. Phonon modes were also used to further understand the electrical transport in the crystals of these seven alloys. This study evaluates the relationship between materials' electrical conductivity and minority-spin bandgap in the band structure, and it provides suggestions for selecting constituent elements when designing new half-metallic Heusler alloys of C1b and L21 structures.