Towards Novel Spintronic Materials: Mg-Based d0-d Heusler (Nowotny–Juza) Compounds

Heusler compounds and alloys constitute a burgeoning class of materials with exceptional properties, holding immense promise for advanced technologies. Electronic band structure calculations are instrumental in driving research in this field. Nowotny-Juza compounds are similar to Semi-Heusler compounds containing one instead of two transition metal atoms in their chemical formula. Recently, they have been widely referred to as "p0-<i>d</i> or d0-<i>d</i> Semi-Heusler compounds". Building upon our previous studies on p0-<i>d</i> or d0-<i>d</i> Semi-Heusler compounds featuring Li or K, we now explore a new class of d0-<i>d</i> compounds incorporating alkaline earth metals and more specifically Mg which is well-known to occupy all possible sites in Heusler compounds. These compounds, with the general formula Mg<i>Z</i>(Ga, Ge, or As), where <i>Z</i> is a transition metal, are investigated for their structural, electronic, and magnetic properties, specifically within the context of the three possible C1b structures including also the effect of tetragonalization which is shown not to affect the equilibrium cubic type. Our findings demonstrate that a significant number of these compounds exhibit magnetic behavior, with several displaying half-metallicity, making them highly attractive for spintronic applications. This research provides a crucial foundation for future experimental investigations into these promising materials.