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A First Principles Study of Mn on AlGaP2 Semiconductor Surface  

Kang, Byung Sub (Nanotechnology Research Center, Nano-science & Mechanical Engineering, Konkuk University)
Publication Information
Journal of the Semiconductor & Display Technology / v.20, no.1, 2021 , pp. 12-17 More about this Journal
Abstract
The electronic and magnetic properties for Mn-adsorbed on the chalcopyrite (CH) AlGaP2 semiconductor are investigated by using first-principles FPLMTO method. The clean CH-AlGaP2 without adsorbed Mn is a p-type semiconductor with a direct band-gap. The Mn-adsorbed CH-AlGaP2 exhibits the ferromagnetic state. It is more energetically stable than the other magnetic ones. The interstitial site on P-terminated surface is more energetically favorable one than the Al/Ga-terminated surface, or the other adsorbing sites. In the case of Mn-adsorbed Al/Ga-terminated surface, it is induced a strong coupling between Mn-3d and neighboring P-3p electrons. The holes of partially unoccupied minority Mn-3d state and majority (or minority) Al-3p or P-3p state are induced. Thus a high magnetic moment of Mn is sustained by holes-mediated double-exchange coupling. It is noticeable that the semiconducting and half-metallic characteristics of CH-AlGaP2:Mn thin film is disappeared.
Keywords
Chalcopyrite $AlGaP_2$; film; ferromagnetic; first-principles; minority band-gap;
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