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http://dx.doi.org/10.3740/MRSK.2020.30.12.666

Ferromagnetism of Chalcopyrite AlGaAs2:Mn Quaternary Alloys  

Kang, Byung-Sub (Nanotechnology Research Center, Nanoscience & Mechanical Engineering, Konkuk University)
Publication Information
Korean Journal of Materials Research / v.30, no.12, 2020 , pp. 666-671 More about this Journal
Abstract
The electronic structure and magnetic properties of chalcopyrite (CH) AlGaAs2 with dopant Mn at 3.125 and 6.25 % concentrations are investigated using first-principles calculations. The CH AlGaAs2 alloy is a p-type semiconductor with a small band-gap. The AlGaAs2:Mn shows that the ferromagnetic (FM) state is the most energetically favorable one. The Mn-doped AlGaAs2 exhibits FM and strong half-metallic ground states.The spin polarized Al(Ga,Mn)As2 state (Al-rich system) is more stable than the (Al,Mn)GaAs2 state (Ga-rich system), which has a magnetic moment of 3.82mB/Mn. The interaction between Mn-3d and As-4p states at the Fermi level dominates the other states.The states at the Fermi level are mainlyAs-4p electrons, which mediate strong interaction between the Mn-3d and As-4p states. It is noticeable that the FM ordering of dopant Mn with high magnetic moment originates from the As(4p)-Mn(3d)-As(4p) hybridization, which is attributed to the partially unfilled As-4pbands. The high FM moment of Mn is due to the double-exchange mechanism mediated by valence-band holes.
Keywords
chalcopyrite $AlGaAs_{2}$; half-metallic ferromagnetism; first-principles; Curie temperature; minority band-gap;
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