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Half-metallicity in the full-Heusler Co2ScP compound: A density functional study
Authors:Nazmiye Kervan
Affiliation:Nev?ehir University, Faculty of Arts and Sciences, Physics Department, 50300 Nev?ehir, Turkey
Abstract:The electronic structure and magnetic properties of the Heusler compound Co2ScP have been investigated by the generalized gradient approximation based on density functional theory. The results show that the ground state phase of the Co2ScP compound possesses AlCu2Mn-type crystal structure and exhibits half-metallic ferrimagnetism. The total spin moment is 2 μB at the equilibrium lattice constant a0=5.83 Å, which agrees with the Slater–Pauling rule. The spin-up electrons are metallic, but the spin-down bands are semiconductor with a gap of 0.55 eV, and the spin-flip gap is of 0.07 eV.
Keywords:Magnetic intermetallics   Heusler compound   Density functional theory   Half-metallic
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