Ab initio calculations based on density functional theory have been used to comparatively investigate the electronic and magnetic properties of two non-magnetic ions (Cu, K)-doped magnesium sulfide. The results obtained indicate that the ferromagnetic phase is always energetically favorable than the paramagnetic one. It is also found that these ternary alloys are half-metallic ferromagnets with a total magnetic moment of 1.00 μ_B per supercell. The ferromagnetism is induced by hybridization between Cu 3d and its nearest neighboring S 3p in Cu-doped MgS, while it originates in the spin polarization of the p shell of anions S in K-doped MgS. Our results make these compounds attractive materials for possible spintronics devices.

基于密度泛函理论的从头算已经用于比较研究两种非磁性离子（Cu，K）掺杂的硫化镁的电子和磁性。获得的结果表明，铁磁相在能量上总是比顺磁相好。还发现的是，这些三元合金是具有1.00的总磁矩半金属铁磁体μ_乙每超晶胞。铁磁性是由Cu 3d与它在掺杂Cu的MgS中最邻近的S 3p之间的杂化引起的，而它起源于p的自旋极化。掺杂K的MgS中阴离子S的壳。我们的结果使这些化合物成为可能的自旋电子器件的诱人材料。