• Journal of the Semiconductor & Display Technology
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• v.19 no.3
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• pp.49-54
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• 2020

We studied the electronic and magnetic properties for the Mn-doped chalcopyrite (CH) AlAs, GaAs, and AlGaAs₂ semiconductor by using the first-principles calculations. The chalcopyrite AlGaP₂, AlGaAsP, and AlGaAs₂ compounds have a semiconductor characters with a small band-gap. The interaction between Mn-3d and As-4p states at the Fermi level dominate rather than the other states. The ferromagnetic ordering of dopant Mn with high magnetic moment is induced due to the Mn(3d)-As(4p) strong coupling, which is attributed by the partially filled As-4p bands. The holes are mediated with keeping their 3d-electrons, therefore the ferromagnetic state is stabilized by this double-exchange mechanism. We noted that the ferromagnetic state with high magnetic moment is originated from the hybridized As(4p)-Mn(3d)-As(4p) interaction mediated by the holes-carrier.

• Korean Journal of Materials Research
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• v.30 no.12
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• pp.666-671
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• 2020

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.

• Journal of the Semiconductor & Display Technology
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• v.20 no.1
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• pp.12-17
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• 2021

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.

• Journal of Magnetics
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• v.20 no.4
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• pp.331-335
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• 2015

The ferromagnetic and electronic structure for the $Al_xGa_{1-x}P$ and Mn-doped $AlGaP_2$ was studied by using the self-consistent full-potential linear muffin-tin orbital method. The lattice parameters of un-doped $Al_xGa_{1-x}P$ (x = 0.25, 0.5, and 0.75) were optimized. The band-structure and the density of states of Mn-doped $AlGaP_2$ with or without the vacancy were investigated in detail. The P-3p states at the Fermi level dominate rather than the other states. Thus a strong interaction between the Mn-3d and P-3p states is formed. The ferromagnetic ordering of dopant Mn with high magnetic moment is induced due to the (Mn-3d)-(P-3p)-(Mn-3d) hybridization, which is attributed by the partially filled P-3p bands. The holes are mediated with keeping their 3d-characters, therefore the ferromagnetic state is stabilized by this double-exchange mechanism.