Surface half-metallicity and stability of zinc-blende CrSe: A comprehensive first-principles study

By means of the first-principles calculations, we explore comprehensively the structural, electronic, and magnetic properties of the (001) and (110) surfaces of half-metallic zinc-blende CrSe. It is found that all the surfaces of (110) and Cr- and Se-terminated (001) preserve the bulk half-metallicity of zinc-blende CrSe. The atomic magnetic moments at the (001) surface are increased greatly compared to those in the bulk due to the break of Cr–Se bond at the (001) surface, but the changes are very slight for the case of the (110) surface due to the keep of Cr–Se bond at the (110) surface. We also show for the first time from the calculated surface energy that the Se-terminated (001) surface is energetically more stable than the (110) surface and the Cr-terminated (001) surface. The present work would be useful for the realization of half-metallic zinc-blende CrSe thin films or multilayers. - Highlights: • Half-metallicity of zinc-blende CrSe is retained at the (001) and (110) surfaces. • The Se-terminated (001) surface is more stable than the (110) and the Cr-terminated (001) surfaces of zinc-blende CrSe. • The difference of electronic and magnetic properties between the (001) and (110) surfaces of zinc-blende CrSe