First-Principles Study on the (111) Surface of Half-Metallic CsN

Using the full-potential local-orbital minimum-basis method based on electronic structure calculations, we have probed the structural, electronic, and magnetic properties of the (111) surface of CsCl-type CsN. Our results indicate that bulk CsN is found to be a half-metallic ferromagnet at equilibrium lattice constant with a total spin magnetic moment of 2.0 μB per formula unit. At the same equilibrium lattice constant, the Cs-terminated (111) and N-terminated (111) surfaces preserve the half-metallic characteristics of the bulk CsN. In addition, we also show that the Cs-terminated (111) surface is energetically more stable than the N-terminated (111) surface.