Surface Geometry, Electronic and Thermodynamic Properties of SrCeO₃ (001): First-Principles Calculation

Abstract

This study uses first-principles density functional theory (DFT) to calculate the SrCeO3 (001) surface with CeO and SrO2 terminals. The influence of vacuum layer thickness on the geometric structure and energy stability is studied. The calculation by Materials Studio software shows that the surface with SrO as the terminal has obvious surface wrinkles compared with the surface with CeO2 as the terminal. The surface stability evaluation shows that the SrO termination surface is more stable in energy than CeO2. The band gaps of CeO2 and SrO terminals were determined to be 0.971eV and 1.733eV, respectively, which were smaller than those of SrCeO3 protocells.