Influence of the strong field in enhancing, electronic magnetic and optical properties of Mn-doped MgO

• S. Meskine^a, , , 
• D.E. Aimouch^a, 
• R. Hayn^b, 
• A. Zaoui^c, 
• A. Boukortt^a

• ^a Laboratoire d’Elaboration et Caractérisation Physico Mécanique et Métallurgique des Matériaux (ECP3 M), Université Abdelhamid Ibn Badis, Mostaganem, Algeria
• ^b Aix-Marseille Université, IM2NP-CNRS UMR 7334, Campus St. Jérôme, Case 142, 13397 Marseille, Cedex 20, France
• ^c Laboratoire de physique computationnelle des matériaux (LPCM), Djillali Liabès University of Sidi Bel-Abbès, 22000, Algeria

Received 14 December 2016, Accepted 15 March 2017, Available online 19 March 2017

Abstract

The local spin density approximation with Hubbard-like coulomb term based on first principles calculations are used to investigate a substitute doping of transition metal Mn in MgO. Under the crystal field theory and according to the intensity of the ligand field, the d⁴-d⁸ transition elements can have two possible configurations such as the case of Mn(d⁵), in its low spin configuration that represents a strong field, the Mn⁺² doped MgO material has a half-metallic character in the two proposed studies approximations: the local spin density approximation (LSDA) and (LSDA + U), a character that will enable to change the magnetic, electronic and optical properties., This result is supported by the sp-d exchange mechanism calculation confirming that the coupling between impurity and ligand is completely ferromagnetic. The material has a magnetic moment of about 1 μ_B, mainly due to the Mn impurity of around 95% in LSDA + U case. In optical propriety the material shows a slight spin polarization and reduction of band gap of around 5% with strong filed in LSDA + U case.

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