Bouhani-Benziane, H. Sahnoun, Omar Sahnoun, Mohammed Driz, Mohamed Daul, Claude 2015-12-15 Accurate ab initio full-potential augmented plane wave (FP-LAPW) electronic calculations within generalized gradient approximation have been performed for Mn doped ZnSnAs₂ chalcopyrites, focusing on their electronic and magnetic properties as a function of the geometry related to low Mn-impurity concentration and the spin magnetic alignment (i.e., ferromagnetic vs antiferromagnetic). As expected, Mn is found to be a source of holes and localized magnetic moments of about 4 µ_B per Mn atom are calculated which are sufficiently large. The defect calculations are firstly performed by replacing a single cation (namely Zn and Sn) with a single Mn atom in the pure chalcopyrite ZnSnAs₂ supercell, and their corresponding formation energies show that the substitution of a Sn atom (rather than Zn) by Mn is strongly favored. Thereafter, a comparison of total energy differences between ferromagnetic (FM) and antiferromagnetic (AFM) are given. Surprisingly, the exchange interaction between a Mn pairs is found to oscillate with the distance between them. Consequently, the AFM alignment is energetically favored in Mn-doped ZnSnAs₂ compounds, except for low impurity concentration associated with lower distances between neighboring Mn impurities, in this case the stabilization of FM increases. Moreover, the ferromagnetic alignment in the Mn-doped ZnSnAs₂ systems behaves half-metallic; the valence band for majority spin orientation is partially filled while there is a gap in the density of states for the minority spin orientation. This semiconducting gap of ~1 eV opened up in the minority channel and is due to the large bonding–antibonding splitting from the p–d hybridization. Our findings suggest that the Mn-doped ZnSnAs₂ chalcopyrites could be a different class of ferromagnetic semiconductors. application/pdf https://folia.unifr.ch/global/documents/304757 https://folia.unifr.ch/documents/304757/files/dau_mei.pdf eng info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jmmm.2015.08.025 info:eu-repo/semantics/openAccess License undefined Journal of Magnetism and Magnetic Materials. - 2015, vol. 396, p. 345–349 info:eu-repo/classification/udc/54 Magnetic exchange interactions in Mn doped ZnSnAs₂ chalcopyrite http://purl.org/coar/resource_type/c_6501