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Spin polarization in wurtzite Zn1−xCrxS from first principles



We report a first-principles investigation of the electronic and magnetic properties of wurtzite Zn1−xCrxS alloy. Results on total energy calculations exhibit a ferromagnetic (FM) state at low Cr concentration of 25%, while for high concentration the compound has an antiferromagnetic ordering. We focused on the exchange interactions induced by the partially filled bands of the 3d Cr, which govern the magnetic properties in such material.