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

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.

► Spin-up electrons are metallic. ► Spin-down bands have a gap of 0.55 eV. ► Spin-flip gap is of 0.07 eV. ► The Co2ScP full-Heusler compound has a magnetic moment of 2 μB. ► Stable phase is the AlCu2Mn-type structure.