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Khan, Saleem Ayaz; Minar, Jan; Ebert, Hubert; Blaha, Peter; Sipr, Ondrej (2017): Local environment effects in the magnetic properties and electronic structure of disordered FePt. In: Physical Review B, Vol. 95, No. 1, 14408
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Abstract

Local aspects of magnetism of disordered FePt are investigated by ab initio fully relativistic full-potential calculations, employing the supercell approach and the coherent potential approximation (CPA). The focus is on trends of the spin and orbital magnetic moments with chemical composition and with bond lengths around the Fe and Pt atoms. A small but distinct difference between average magnetic moments obtained when using the supercells and when relying on the CPA is identified and linked to the neglect of the Madelung potential in the CPA.