Mixed Termination of Hematite (α-Fe2O3)(0001) Surface

The detailed structure of hematite (0001) surfaces is both of fundamental interest and of crucial meaning in understanding the reactivity of the surfaces with respect to different adsorbates. The structure and electronic properties of mixed terminations of the α-Fe 2 O 3 (0001) surface were studied with the spin-polarized density functional theory (DFT) and the DFT+ U methods in order to explore possibilities of their stable coexistence. The DFT+ U results show that the mixed terminated slabs consisting of Fe- and O-terminated domains of large periodicity are energetically more stable than those resulting from the combination of pure Fe- and O-terminated fragments.