Ferromagnetism in Mn-doped Chalcopyrite AlGaP2 Semiconductor

Authors	Byung-Sub Kang¹, Kie-Moon Song¹, Haeng-Ki Lee²
Affiliations	¹ Nanotechnology Research Center, Nanoscience & Mechanical Engineering, Konkuk University, Chungju, 27478, South Korea ² Department of Radiotechnology, Suseong College, Daegu, 42078, South Korea
Е-mail	kangbs@kku.ac.kr, kmsong@kku.ac.kr
Issue	Volume 8, Year 2016, Number 2
Dates	Received 03 March 2016; published online 15 June 2016
Citation	Byung-Sub Kang, Kie-Moon Song, Haeng-Ki Lee, J. Nano- Electron. Phys. 8 No 2, 02011 (2016)
DOI	10.21272/jnep.8(2).02011
PACS Number(s)	71.15.Ap, 71.55.Gs
Keywords	Chalcopyrite semiconductor (2) , Band-structure (2) , Ferromagnetism (7) , First-principles (2) .
Annotation	The electronic property and the magnetism of AlGaMnP2 compound by 3.125 %, 6.25 %, and 9.375 % Mn concentrations were investigated using the first-principles calculations. The Mn-doped AlGaP2 chalcopyrite with or without defect of Al, Ga, or P atom yields a strong half-metallic ground state. The ferromagnetic state is the most energetically favorable one. The spin-polarization of Mn dopant is stable with a magnetic moment close to 4μB due to intra-atomic exchange coupling. The states of host Al, Ga, or P atoms at the Fermi level are mainly a P-3p character, which mediates a strong interaction between the Mn-3d and P-3p states. The ferromagnetic state with high magnetic moment is originated from the hybridized P(3p)-Mn(3d)-P(3p) interaction formed through the p-d coupling without the defects. It is noted that the ferromagnetism arises from two distinguishing characteristics by polarons and by holes-mediated exchange-coupling.
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