Abstract:In this work, the structural, electronic, and magnetic properties of the Sr\(_{1-x}\)Mn\(_{x}\)F\(_{2}\) (x = 0, 0.25, 0.5, 0.75, and 1) compounds are investigated using first-principles calculations. Crystallizing in fluorite structure, SrF\(_{2}\) is a magnetism-free indirect gap insulator with band gap of 11.61 eV as determined by the reliable mBJK functional. Mn substitution induces the magnetic insulator behavior as both spin configurations exhibit large band gaps with a strong spin-polarization. Specific… Show more
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