Adsorption and diffusion of Au, Pt, and Co adatoms on SrTiO_3(001) surfaces: A density functional theory study

摘要

We use Density Functional Theory (DFT) and Hubbard model-based DFT + U calculations to determine preferential adsorption sites and energies of single, isolated Au, Pt, and Co atoms on planar SrTiO3(001) surfaces. Based on these results, we employ a nudged elastic band (NEB) approach to calculate relevant diffusion energy barriers for the three transition metal species on SrO and TiO2 terminated surfaces. This provides valuable quantitative input for future experimental and simulation studies and a sound basis to guide research aiming at controlling the microstructure of transition-metal-doped SrTiO3 thin films.