Prediction of Half-Metallic Ferromagnetism in Cu- and K-Doped MgS: A Comparative Study
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...
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Veröffentlicht in: | Journal of superconductivity and novel magnetism 2020-10, Vol.33 (10), p.3107-3112 |
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Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | 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. |
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ISSN: | 1557-1939 1557-1947 |
DOI: | 10.1007/s10948-020-05558-3 |