Calculated electronic and magnetic properties of the half-metallic, transition metal based Heusler compounds

TL;DR

This paper uses ab-initio calculations to explore the electronic and magnetic properties of transition metal-based Heusler compounds, revealing insights into their half-metallicity, magnetic moments, and electronic structure.

Contribution

It provides detailed ab-initio analysis of the electronic structure and magnetic behavior of $A_2BC$ Heusler compounds, highlighting the role of different atomic sites and the Slater-Pauling trend.

Findings

Minority band gap characteristics elucidated

Magnetic moments depend on $A$, $B$, and $C$ atoms

Localized magnetic moments primarily at the $B$ site

Abstract

In this work, results of {\it ab-initio} band structure calculations for $A_2BC$ Heusler compounds that have $A$ and $B$ sites occupied by transition metals and $C$ by a main group element are presented. This class of materials includes some interesting half-metallic and ferromagnetic properties. The calculations have been performed in order to understand the properties of the minority band gap and the peculiar magnetic behavior found in these materials. Among the interesting aspects of the electronic structure of the materials are the contributions from both $A$ and $B$ atoms to states near the Fermi energy and to the total magnetic moment. The magnitude of the total magnetic moment, which depends as well on the kind of $C$ atoms, shows a trend consistent with the Slater-Pauling type behavior in several classes of these compounds. The localized moment in these magnetic compounds resides at the $B$ site. Other than in the classical Cu$_2$-based Heusler compounds, the $A$ atoms in Co$_2$, Fe$_2$, and Mn$_2$ based compounds may contribute pronounced to the total magnetic moment.