Structural, elastic, electronic, and magnetic properties of new quaternary Heusler alloy PdCoMnGa and PdCoMnAl

Half-metallic Heusler alloys are promising materials that present the character to remain essential for spintronics applications. In this paper, we carried out a DFT spin-polarized calculation to accurately predict structural, electronic, and magnetic properties of two new quaternary Heusler alloys; namely, the PdCoMnGa and PdCoMnAl. To this aim, we have used the generalized gradient approximation (GGA + SOC), for the exchange and correlation potentials. The results clearly showed that both structures were structurally stable in the ferromagnetic phase. The investigation of elastic and electronic properties of these alloys indicates the PdCoMn(Ga/Al) are mechanically stable and have half-metallic behavior. The total spin magnetic moments are found close to 5 mu B/cell, confirming the half metallicity characteristic for both PdCoMnGa and PdCoMnAl. Further electronic analysis is also given to accurately explain the origin of such properties.

Automated summary

This study utilized DFT spin-polarized calculations to accurately predict the structural, electronic, and magnetic properties of two new quaternary Heusler alloys, PdCoMnGa and PdCoMnAl, confirming their half-metallic behavior.