Half-metallicity in the full-Heusler Co2ScP compound: A density functional study

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

卷:324

Article

Kervan, Nazmiye

关键词: Magnetic intermetallics;    Heusler compound;    Density functional theory;    Half-metallic;   

DOI  :  10.1016/j.jmmm.2012.07.034

来源: Elsevier

【 摘 要 】

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 mu(B) at the equilibrium lattice constant a(0) = 5.83 angstrom, which agrees with the Slater-Pauling rule. The spin-up electrons are metallic, but the spin-down bands are semiconductor with a gap of 0.55eV, and the spin-flip gap is of 0.07 eV. (C) 2012 Elsevier B.V. All rights reserved.

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