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

Abstract LaO- and NiO 2 -terminated LaNiO 3 (0 0 1) surfaces were investigated by first principle calculations. For NiO 2 -terminated surface, Ni atoms exhibit an abnormal relaxation. Larger surface rumpling emerges in the topmost layer of LaO termination, which is almost twice as large as that of NiO 2 termination. LaO-terminated surface has the lowest surface energy and stable structure. Non-polar surfaces exhibit remarkably different electronic structures and more Ni atoms exposed to the surface will contribute to higher density of states at Fermi level, which provides a guide to grow novel ultra-thin heterostructures with controlled electronic state of metal ions.