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Title:Magnetic properties of first-row element-doped ZnS semiconductors: a density functional theory investigation
Authors:R. Long and N.J. English, 2009
Abstract: Based on first-principles calculations, we have investigated the magnetic properties of the first-row element-doped ZnS semiconductors. Calculations reveal that Be, B, and C dopants can induce magnetism while N cannot lead to spin polarization in ZnS. A possible explanation has been rationalized from the elements’ electronegativity and interaction between dopant and host atoms. The total magnetic moments are 2.00, 3.16, and 2.38μB per 2×2×2 supercell for Be, B, and C doping, respectively, and ferromagnetic coupling is generally observed in these cases. The ferromagnetism of Be-, B-, and C-doped ZnS can be explained by hole-mediated s-p or p-p interactions’ coupling mechanisms. The clustering effect was found to be present in Be-, B-, and C-doped ZnS but the degree is more obvious in the former two cases than in the latter case. Analysis revealed that C-doped ZnS displays better potential ferromagnetic behavior than Be- and B-doped ZnS due to its semimetallic characteristics.
ICHEC Project:Computational Modelling of Materials for Artificial Photosynthesis
Publication:Physical Review B, 80, 115212
URL: http://doi.org/10.1103/PhysRevB.80.115212
Status: Published

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