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Materials 2017, 10(7), 766; https://doi.org/10.3390/ma10070766

Ab-Initio Investigations of Magnetic Properties and Induced Half-Metallicity in Ga1−xMnxP (x = 0.03, 0.25, 0.5, and 0.75) Alloys

1
Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451, Saudi Arabia
2
Department of Physics, National Taiwan University, Taipei 106, Taiwan
3
Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Str., D-35032 Marburg, Germany
4
School of Science, Hubei University of Automotive Technology (HUAT), Shiyan 442002, Hubei, China
*
Author to whom correspondence should be addressed.
Received: 5 June 2017 / Revised: 29 June 2017 / Accepted: 29 June 2017 / Published: 7 July 2017
(This article belongs to the Section Energy Materials)
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Abstract

Ab-initio calculations are performed to examine the electronic structures and magnetic properties of spin-polarized Ga1−xMnxP (x = 0.03, 0.25, 0.5, and 0.75) ternary alloys. In order to perceive viable half-metallic (HM) states and unprecedented diluted magnetic semiconductors (DMSs) such as spintronic materials, the full potential linearized augmented plane wave method is utilized within the generalized gradient approximation (GGA). In order to tackle the correlation effects on 3d states of Mn atoms, we also employ the Hubbard U (GGA + U) technique to compute the magnetic properties of an Mn-doped GaP compound. We discuss the emerged global magnetic moments and the robustness of half-metallicity by varying the Mn composition in the GaP compound. Using GGA + U, the results of the density of states demonstrate that the incorporation of Mn develops a half-metallic state in the GaP compound with an engendered band gap at the Fermi level (EF) in the spin–down state. Accordingly, the half-metallic feature is produced through the hybridization of Mn-d and P-p orbitals. However, the half-metallic character is present at a low x composition with the GGA procedure. The produced magnetic state occurs in these materials, which is a consequence of the exchange interactions between the Mn-element and the host GaP system. For the considered alloys, we estimated the X-ray absorption spectra at the K edge of Mn. A thorough clarification of the pre-edge peaks is provided via the results of the theoretical absorption spectra. It is inferred that the valence state of Mn in Ga1−xMnxP alloys is +3. The predicted theoretical determinations surmise that the Mn-incorporated GaP semiconductor could inevitably be employed in spintronic devices. View Full-Text
Keywords: half-metallic; spintronic; optoelectronic devices; III-V compounds half-metallic; spintronic; optoelectronic devices; III-V compounds
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Laref, A.; AlMudlej, A.; Laref, S.; Yang, J.T.; Xiong, Y.-C.; Luo, S.J. Ab-Initio Investigations of Magnetic Properties and Induced Half-Metallicity in Ga1−xMnxP (x = 0.03, 0.25, 0.5, and 0.75) Alloys. Materials 2017, 10, 766.

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