First-principles investigations of structural, energetic and electronic properties of (001) surfaces of cubic inverse-perovskite Sr3SnO. (January 2020)

• Record Type: Journal Article
• Authors: Bilal, Muhammad; Alay-e-Abbas, Syed Muhammad; Laref, Amel; Noor, Munazza; Amin, Nasir
• Is Part Of: Journal of physics and chemistry of solids. Volume 136(2020)
• Publication Date: 2020-01
• Subjects: Inverse-perovskite -- Topological insulator -- Surface electronic phenomena -- Density functional calculations; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2019.109191
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: The structural properties, surface energies and electronic structure of SrSn- and Sr2 O-terminated (001) surfaces of Sr3 SnO inverse-perovskite are investigated using first-principles calculations. Comparison of the atomic relaxations of SrSn and Sr2 O layers of the (001) surfaces of Sr3 SnO 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 Sr2 O-terminated (001) surfaces of Sr3 SnO. The electronic properties of the bulk and SrSn- and Sr2 O-terminated (001) surfaces of Sr3 SnO are studied using electronic band structure and density of states. We find a conducting behavior for both SrSn- and Sr2 O-terminated (001) surfaces of Sr3 SnO which is mainly caused by the Sn- 5p states. Highlights: Non-polar (001) surfaces of inverse-perovskite Sr3 SnO were studied by ab-initio calculation. SrSn-terminated surface is energetically stable as compared to the Sr2 O termination. Amplitude of surface rumpling is found to be larger for SrSn-terminated (001) surface. Both SrSn- and Sr2 O-terminated (001) surfaces of Sr3 SnO show metallic surface states. Layer dependent electronic properties show Sn- 5p states responsible for conductivity.