Structural stability and electronic properties of LaO- and NiO2-terminated LaNiO3 (0Â 0Â 1) surface

► Atomic relaxation and surface energies of different LNO terminations are studied. ► LaO-terminated surface shows the most stable structure. ► Ni atoms exhibit an abnormal relaxation. ► The missing-row LaO- and NiO2-terminated LNO (0 0 1) surfaces are constructed. ► Electronic structure of non-polar surfaces remarkably differs from polar surfaces.