Half-metallicity in the full-Heusler Co 2ScP compound: A density functional study

Kervan N.

Journal of Magnetism and Magnetic Materials, vol.324, no.23, pp.4114-4117, 2012 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 324 Issue: 23
  • Publication Date: 2012
  • Doi Number: 10.1016/j.jmmm.2012.07.034
  • Journal Name: Journal of Magnetism and Magnetic Materials
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.4114-4117
  • Keywords: Density functional theory, Half-metallic, Heusler compound, Magnetic intermetallics
  • Ankara Haci Bayram Veli University Affiliated: No

Abstract

The electronic structure and magnetic properties of the Heusler compound Co 2ScP have been investigated by the generalized gradient approximation based on density functional theory. The results show that the ground state phase of the Co 2ScP compound possesses AlCu 2Mn-type crystal structure and exhibits half-metallic ferrimagnetism. The total spin moment is 2 μ B at the equilibrium lattice constant a 0=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. © 2012 Elsevier B.V. All rights reserved.