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 µB/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.

半金属Heusler合金是很有前途的材料，具有自旋电子学应用必不可少的特性。在本文中，我们进行了DFT自旋极化计算，以准确预测两种新型四元Heusler合金的结构，电子和磁性。即，PdCoMnGa和PdCoMnAl。为此，我们将广义梯度逼近（GGA + SOC）用于交换和相关电位。结果清楚地表明，两种结构在铁磁相中都是结构稳定的。对这些合金的弹性和电子性能的研究表明，PdCoMn（Ga / Al）具有机械稳定性并具有半金属性能。发现总的自旋磁矩接近5 µB / cell，这证实了PdCoMnGa和PdCoMnAl的半金属特性。