Structural and electronic properties of cubic SrHfO_3 surface: First-principles calculations

摘要

Structural, electronic and chemical bonding properties of the (001) surface of cubic SrHfO_3 have been investigated with both SrO and HfO_2 termination using the plane-wave ultrasoft pseudopoten-tial technique based on the first-principles density-functional theory. The relaxed structures of two slabs have been analyzed, which shows the interplanar distance of two slabs has the same changed trend. The electronic band structures and density of states of two slabs have been discussed, showing the reduced band gaps by comparison with those of bulk system. The chemical bonding between Sr and O between the surface layer and subsurface layer as well as Hf and O has been increased. The surface energy, work function and stability have been calculated, which indicates SrO-terminated slab is more stable.