Engineering the electronic, magnetic and gap-related properties of the quinternary half-metallic Heusler alloys

TL;DR

This paper reviews the electronic and magnetic properties of quinternary full Heusler alloys, demonstrating their half-metallicity, tunable properties via composition adjustments, and potential for spintronic applications.

Contribution

It provides a comprehensive analysis of quinternary Heusler alloys using three computational methods and shows how their properties can be engineered by compositional changes.

Findings

Alloys are half-metals with Slater-Pauling behavior.

Large energy gaps (~0.6 eV) in Si and Cr-rich compounds.

Robust half-metallicity and high spin polarization potential.

Abstract

We review the electronic and magnetic properties of the quinternary full Heusler alloys of the type Co$_2$[Cr$_{1-x}$Mn$_x$][Al$_{1-y}$Si$_y$] employing three different approaches : (i) the coherent potential approximation (CPA), (ii) the virtual crystal approximation (VCA), and (iii) supercell calculations (SC). All three methods give similar results and the local environment manifested itself only for small details of the density of states. All alloys under study are shown to be half-metals and their total spin moments follow the so-called Slater-Pauling behavior of the ideal half-metallic systems. We especially concentrate on the properties related to the minority-spin band-gap. We present the possibility to engineer the properties of these alloys by changing the relative concentrations of the low-valent transition metal and $sp$ atoms in a continuous way. Our results show that for realistic applications, ideal are the compounds rich in Si and Cr since they combine large energy gaps (around 0.6 eV), robust half-metallicity with respect to defects (the Fermi level is located near the middle of the gap) and high values of the majority-spin density of states around the Fermi level which are needed for large values of the perfectly spin-polarized current in spintronic devices like spin-valves or magnetic tunnel junctions.