Fig. 2: Bond characteristics at RP faults in BaCeO3.
From: Atomic-scale observation of premelting at 2D lattice defects inside oxide crystals
a The crystal structure of BaCeO3 is presented. b This DOS plot indicates a strong overlap between the O 2p and Ce 4d states in contrast to no overlap of the Ba 5p states with the electronic states of oxygen below the Fermi level. Consequently, a high degree of covalency in Ce−O bonding is represented. c In good agreement with the DOS plot, A high electronic density between Ce and O is visualized in this isosurface contour map, as specifically illustrated in the Ce−O contour in the upper right panel. In contrast, no substantial electron density is noted between Ba and O at the fault plane in the lower right panel.
