A First Principles Study of Chalcopyrite Mn-doped AlGaP2 Compounds

Authors Byung-Sub Kang , Kie-Moon Song

Nanotechnology Research Center, Nano Science & Mechanical Engineering, Konkuk University, 380-701 Chungju, South Korea

Е-mail kangbs@kku.ac.kr, kmsong@kku.ac.kr
Issue Volume 7, Year 2015, Number 3
Dates Received 25 May 2015; published online 20 October 2015
Citation Byung-Sub Kang, Kie-Moon Song, J. Nano- Electron. Phys. 7 No 3, 03011 (2015)
PACS Number(s) 71.15.Ap, 71.55.Gs
Keywords Chalcopyrite AlGaP2 semiconductor, Band-structure (2) , Ferromagnetism (7) , First-principles (2) .
Annotation We studied the electronic and magnetic properties for the Mn-doped chalcopyrite AlGaP2 semiconductor by using the first-principles calculations. The Mn-doped AlGaP2 yields strong half-metallic ground states. The ferromagnetic state is the most energetically favorable one. 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 ordering of dopant Mn with high magnetic moment is originated from the P(3p)-Mn(3d)-P(3p) hybridization, which is attributed by the partially filled P-3p bands. The high magnetic moment of Mn by P vacancy is produced by 4.2 μB/Mn.

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