Electronic Structure and Magnetic Properties of the Full Heusler Alloys Mn2YAl (Y = Fe, Co, Ni)

In this theoretical study, we investigate the electronic structure and magnetic properties of the full Heusler alloys Mn2YAI for late 3d transition metals, where
$\mathrm{Y}=\text{Fe}$
, Co, Ni, in the framework of first-principles calculations. These alloys are crystallized in the
$\beta$
-Mn-type crystal structure. We investigated the electronic structure and magnetic properties within the DFT method with PBE pseudopotentials. The
$\beta-\text{Mn}$
-crystal structure was modeled with antiferromagnetic orderings of the Mn magnetic moments. Our calculations demonstrated that these alloys have metallic properties and a ferrimagnetic ordering with high values of the magnetic moments on Mn.