Abstract
First-principle calculations are performed to study the crystal structure, formation energies, and electronic structures of (001) SrTiO3 surfaces with/without Au covered. The initiative Au additive layer is crystallized in a fcc structure with (001) face on SrO-terminated surface. The bimodal growth trend of Au on TiO2-terminated surface is qualitatively consistent with the experimental observations. The defect structure of Au occupying the oxygen (O) vacancies of TiO2-terminated surface is energetically favorable under oxygen-poor conditions, and a feature corresponding to gap states appear and the occupied Ti 3d states disappear.
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