Half-Metallic L2$_1$ Structures with (001) Planar Insertions

TL;DR

This study uses ab-initio calculations to explore how planar insertions along the (001) direction in L2$_1$ alloys affect their half-metallic properties, revealing that many insertions preserve or enhance the band gap.

Contribution

It introduces a systematic investigation of planar insertions in L2$_1$ alloys and proposes an ad hoc rule predicting half-metallicity based on electron counts.

Findings

Most single or double layer insertions do not destroy half-metallicity.

Insertion of Cr can increase the minority band gap.

The proposed rule correlates electron counts with half-metallic behavior.

Abstract

A number of L2$_1$ phase alloys (composition X$_2$YZ) are half-metallic. Although this structure is typically described in terms of an fcc Bravais lattice with a 4 atom basis, it can be viewed more simply as a variant of bcc or B2 in which planes of X$_2$ alternate with planes of YZ along the 001 direction. Using ab-initio electronic structure calculations, we have investigated planar insertions along 001 into the L2$_1$ structure. For most scenarios, insertion of single or double atomic layers of Cr into Co$_2$MnGe or Co$_2$MnSi did not destroy the half-metallic property. One insertion of a Cr layer into Co$_2$MnGe was observed to increase the gap. In fact, we observed that for a large number of insertions using various transition metals or combinations of transition metals and non-transition metals, the band gap in the minority channel at the Fermi energy remains. An ad hoc rule that seems to partially capture the tendency to form half-metals can be formulated as: "001 planar insertions that can plausibly yield 8 down spin electrons on the X$_2$ layer and 4 down spin electrons on the YZ layer yield half-metals".