Electronic, magnetic and transport properties of full and half-metallic thin film Heusler alloys

TL;DR

This study investigates the electronic, magnetic, and thermoelectric properties of full and half-metallic Heusler alloy thin films using ab initio calculations, revealing their potential for highly polarized thermoelectric currents due to recovered half-metallicity.

Contribution

It combines electronic structure, magnetic exchange, and transport calculations to analyze the properties of Heusler alloys and their multilayer systems, highlighting the impact on thermoelectric polarization.

Findings

Thin Heusler layers exhibit highly polarized currents.

Half-metallicity recovers with increasing layer thickness.

Spin down states are suppressed near the Fermi level, affecting conductivity.

Abstract

The electronic and magnetic bulk properties of half-metallic Heusler alloys such as Co$_{2}$FeSi, Co$_{2}$FeAl, Co$_{2}$MnSi and Co$_{2}$MnAl are investigated by means of {\em ab initio} calculations in combination with Monte Carlo simulations. The electronic structure is analyzed using the plane wave code Quantum Espresso and magnetic exchange interactions are determined using the KKR method. From the magnetic exchange interactions the Curie temperature is obtained via Monte Carlo simulations. In addition, electronic transport properties of the trilayer systems consisting of two semi-infinite platinum leads and a Heusler layer in between are obtained from the fully relativistic KKR method by employing the Kubo-Greenwood formalism. The focus is on thermoelectric properties, namely the Seebeck effect and its spin dependence. It turns out that already thin Heusler layers provide highly polarized currents within the systems. This is attributed to the recovery of half-metallicity with increasing thickness. The absence of electronic states of the spin down electrons around the Fermi level suppresses the contribution of this spin channel to the total conductivity. This strongly influences the thermoelectric properties of such systems and results in polarized thermoelectric currents.