Role of the conduction electrons in mediating exchange interactions in Heusler alloys

TL;DR

This paper investigates the exchange interactions in Mn-based Heusler alloys using first-principles calculations, revealing how conduction electrons and unoccupied Mn 3d states influence their magnetic phases and Curie temperatures.

Contribution

It provides a systematic analysis of exchange interactions in Mn-based Heusler alloys, linking electronic structure features to magnetic behavior using first-principles and Anderson's s-d model.

Findings

Magnetism depends on conduction electron spin polarization.

Unoccupied Mn 3d states' position affects magnetic phase.

RKKY and superexchange mechanisms compete to determine magnetic order.

Abstract

Because of large spatial separation of the Mn atoms in Heusler alloys the Mn 3d states belonging to different atoms do not overlap considerably. Therefore an indirect exchange interaction between Mn atoms should play a crucial role in the ferromagnetism of the systems. To study the nature of the ferromagnetism of various Mn-based semi- and full-Heusler alloys we perform a systematic first-principles calculation of the exchange interactions in these materials. The calculation of the exchange parameters is based on the frozen-magnon approach. The calculations show that the magnetism of the Mn-based Heusler alloys depends strongly on the number of conduction electrons, their spin polarization and the position of the unoccupied Mn 3d states with respect to the Fermi level. Various magnetic phases are obtained depending on the combination of these characteristics. The Anderson's s-d model is used to perform a qualitative analysis of the obtained results. The conditions leading to diverse magnetic behavior are identified. If the spin polarization of the conduction electrons at the Fermi energy is large and the unoccupied Mn 3d states lie well above the Fermi level, an RKKY-type ferromagnetic interaction is dominating. On the other hand, the contribution of the antiferromagnetic superexchange becomes important if unoccupied Mn 3d states lie close to the Fermi energy. The resulting magnetic behavior depends on the competition of these two exchange mechanisms. The calculational results are in good correlation with the conclusions made on the basis of the Anderson s-d model which provides useful framework for the analysis of the results of first-principles calculations and helps to formulate the conditions for high Curie temperature.