First-principles calculations of the structural and electronic properties of the cubic CaZrO3 (001) surfaces

The (001) surfaces of cubic perovskite CaZrO3 with two different terminations (CaO and ZrO2) were studied using the first principles density functional theory. The structural, electronic and energetic properties of each surface have been calculated; the differences between the properties of the bulk and slab materials were identified. In particular, changes of the band gap and density of states distributions from atoms located in different layers were revealed. Calculations of the surface rumpling, effective Mulliken charges, and surface energy were compared with data existing for other cubic perovskites. It was also shown that the surface with the CaO-termination has a lower energy than with the ZrO2 termination. (C) 2012 Elsevier B.V. All rights reserved.