The Structure and Low-Energy Phonons of the Nonferroelectric Mixed Perovskite: BaMg1/3Ta2/3O3

TL;DR

This study investigates the structure and phonon behavior of BaMg1/3Ta2/3O3 using X-ray scattering, revealing complex B-site ordering, diffuse scattering features, and surface-bulk structural differences in this nonferroelectric perovskite.

Contribution

It provides detailed phonon measurements and identifies unique diffuse scattering patterns, highlighting surface-bulk structural differences and B-site ion ordering in BaMg1/3Ta2/3O3.

Findings

Diffuse scattering near (H±1/2,K±1/2,L±1/2) points indicates B-site ordering.

Additional diffuse scattering at (H±1/3,K±1/3,L±1/3) suggests domain structures.

Surface of single crystals may differ structurally from the bulk, similar to relaxor behavior.

Abstract

The structure of BaMg1/3Ta2/3O3 (BMT) has been studied using X-ray scattering. The phonons have been measured and the results are similar to those of other materials with the perovskite structure such as PbMg1/3Nb2/3O3 (PMN). The acoustic and lowest energy optic branches were measured but it was not possible to measure the branches of higher energy, possibly this is because they largely consist of oxygen motions. High-resolution inelastic measurements also showed that the diffuse scattering was strictly elastic and not directly related to the phonon spectra. A diffuse scattering was observed in BMT near the (H\pm1/2, K\pm1/2, L\pm1/2) points in the Brillouin zone and this had a characteristic cube shape. This arises from ordering of the B-site ions in BMT. Additional experiments revealed a diffuse scattering in BMT similar in shape to Bragg reflections at wave-vectors of the form (H\pm1/3, K\pm1/3, L\pm1/3). Such reflections were also observed by Lufaso [Chem. Matt. 16 (2004) 2148] from powders and suggest that this structure of BMT consists of 4 differently oriented domains of a trigonal structure and results from a different ordering of the B-site ions from that responsible for the scattering at the (H\pm1/2, K\pm1/2, L\pm1/2) points. The results lead us to suggest that for BMT single crystals the bulk has the properties of a cubic perovskite, whereas the surface may have quite different structure from that of the bulk. This difference resembles the behaviour of cubic relaxors like PMN and PMN doped by PbTiO3, where significant surface effects have been reported.