First-principles investigations of structural, energetic and electronic properties of (001) surfaces of cubic inverse-perovskite Sr3SnO

摘要

The structural properties, surface energies and electronic structure of SrSn- and Sr2O-terminated (001) surfaces of Sr3SnO inverse-perovskite are investigated using first-principles calculations. Comparison of the atomic relaxations of SrSn and Sr2O layers of the (001) surfaces of Sr3SnO shows that largest atomic relaxation is achieved in the 1st layer Sn atom of the SrSn-terminated surface which dissipates as one moves toward the center of the slab. Moreover, largest surface rumpling and change in the inter-layer distances are found for SrSn-terminated surface. Cleavage, relaxation and surface energies are computed to examine stability of SrSn- and Sr2O-terminated (001) surfaces of Sr3SnO. The electronic properties of the bulk and SrSn- and Sr2O-terminated (001) surfaces of Sr3SnO are studied using electronic band structure and density of states. We find a conducting behavior for both SrSn- and Sr2O-terminated (001) surfaces of Sr3SnO which is mainly caused by the Sn-5p states.