Abstract
The A-site mixed perovskite sodium bismuth titanate ( Na 1 / 2 Bi 1 / 2 ) TiO 3 (NBT) is investigated by means of first-principles calculations based on density functional theory. By studying different geometries with varying occupations of the A-site, the influence of chemical order on the thermodynamic stability and local structure is explored. We find that the hybridization of Bi 6 sp with O 2 p-states leads to stereochemically active Bi 3 + lone pairs and increases the stability of structures with high Bi concentrations in {001}-planes. This goes along with displacive disorder on the oxygen sublattice, which up to now has been neglected in experimental studies. The calculated ordering energies are, however, small as compared to the thermal energy and therefore only short-range chemical order can be expected in experiments. Thus, it is conceivable that chemically ordered local areas can act as nucleation sites for polar nano-regions, which would explain the experimentally observed relaxor behavior of NBT.
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