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The electronic and the magnetic properties of (001) surface of KCaN2 half-metallic compound with full-Heusler structure are studied with the use of a full-potential linearized augmented plane wave method. Two possible terminations of the surface are considered and only the one with N atoms in the topmost layer is found to retain the half-metallic properties of the bulk. The magnetic properties of N-terminated surface are enhanced compared with the properties of the bulk. The calculated magnetic moments on the N atoms in the KCaN₂ are 1.26 μB in the bulk and 1.90 μ B at the surface. The subsurface metal atoms are also slightly polarized. In the surface terminated with metal atoms, not only the half-metallicity is destroyed, but also the magnetic properties of the system are weakened.

Half-metallic and Magnetic Properties of (001) Surfaces of KCaN2Compound in full-Heusler Structure

Half-metallic and Magnetic Properties of (001) Surfaces of KCaN₂Compound in full-Heusler Structure