Electronic structure of antiferromagnetic PbCrO3 (0 0 1) surfaces

Surfaces of cubic perovksite PbCrO3 in (0 0 1) plane are investigated through density functional theory. The plane wave pseudopotential method is applied with generalized gradient approximation scheme. Hubbard U correction (GGA + U) is included in all calculations in order to simulate on-site Coulomb interactions between Cr–d states. Two types of terminations, namely, PbO- and CrO2-terminations are considered in construction of the surfaces. Surfaces of both terminations show convergence at 9-layer slab geometry. The density of states calculations on the converged slab geometry yield a metallic behavior for both PbO- and CrO2-terminations. Both metal atoms, Pb and Cr, in the uppermost layer of the respective terminations, have inward atomic relaxations much larger in magnitude than the oxygen atoms of the respective layer. However, Cr atoms which are labeled as up and down according to their spin orientation show different relaxations. The interlayer distance between the uppermost layer and the first one next to it decreases in both PbO- and CrO2-terminated surface geometries. The calculations of the relative movement of the oxygen atom with respect to the Pb or Cr atom in each terminations give a positive rumpling in the uppermost layer.

► PbCrO3 system preserves metallic character in surface structures.
► Magnetic moment of PbCrO3 is 2.52 μB which is consistent with experiments.
► In CrO2 terminated surface, Cr atoms with antiparallel-aligned spins show different relaxations.
► Oxygen atoms exhibit high positive rumplings in outermost layers.