First-principles study on the half-metallicity of CsN alloy (001) surface

Abstract Using the full-potential local orbital minimum-basis method, we investigate the structural, electronic, and magnetic properties of both the possible (0 0 1) surfaces for CsN with CsCl structure. The calculated results reveal that Cs-terminated surface is more stable than C-termination in energy. From the analysis of the spin-polarized density of states, we find that half-metallic characteristics of the bulk CsN is preserved at both the possible terminated surfaces. Moreover, we also find that the atomic magnetic moments at the (0 0 1) surfaces are greatly different from the bulk values. Finally, the surface free energy is also discussed in order to offer some hints to fabricate CsN thin film.