Fig. 4: Comparison of the calculated electronic structure of BaSnO3 slab with different terminations.
From: Low-dimensional electronic state at the surface of a transparent conductive oxide
a Optimized SnO2-terminated slab structure and corresponding orbital-resolved density functional theory band structure along X-Γ-X. The valence band is dominated by O 2p states, while the conduction band is dominated by Sn 5s states. Bands originating from the surface Sn atoms are highlighted in gold, while bands originating from the Sn atoms in the central layers of the slab, which represent the bulk, are highlighted in pink. b Equivalent data for a BaO-terminated slab. The crystal structures were generated with the VESTA software41, and the band structures were plotted with PyProcar42.
