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Published in:
10-09-2021 | ELECTRICAL AND MAGNETIC PROPERTIES
The Preservation of the Half-Metallicity during the Substitution of Manganese in \({\text{Ba}_{{1 - x}}}{\text{Mn}_{x}}\text{O}\) Alloy
Published in: Physics of Metals and Metallography | Issue 13/2021
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Abstract
The object of this study is to investigate the half-metallicity, electronic structures and magnetic in the Ba1 – xMnxO compounds under the effect of substitution of Mn impurity at the different composition x = 0.25, 0.5, and 0.75 by the use of density functional theory (DFT) based first principle calculations. The half-metallic ferromagnetism is explained by analyzing the density of states. The ferromagnetic states configuration is originated from the 3d-eg (Mn) partially filled states associated with p–d exchange mechanism. For the three concentrations, the total magnetic moment is integral member, which is mainly contributed by the magnetic moment Mn atom. We have found that Ba0.75Mn0.25O, Ba0.5Mn0. 5O and Ba0.25Mn0.75O compounds have direct half-metallic ferromagnetic gaps of 0.834, 0.58 and 0.368 eV, respectively, which decrease with increasing Mn concentration. Therefore, the Ba1 – xMnxO materials seem to be potential candidates for possible applications of semiconductor spintronics.