Abstract
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 μB 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.
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Adli, W. Prediction of Half-Metallic Ferromagnetism in Cu- and K-Doped MgS: A Comparative Study. J Supercond Nov Magn 33, 3107–3112 (2020). https://doi.org/10.1007/s10948-020-05558-3
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DOI: https://doi.org/10.1007/s10948-020-05558-3