Pressure-Induced Layered Structure in BaWO 4

We have theoretically investigated the structural stability of the predicted polar phase on the layered Tungsten-based oxide BaWO 4 at high pressure. Although the energy vs. volume curves report a non-centrosymetric Cmc2 1 phase in BaWO 4 oxide under pressure, we found that such a phase is dynamical...

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Bibliographic Details
Published in:Journal of physics. Conference series 2020-07, Vol.1541 (1), p.12011
Main Authors: Mesa, Luis, Paez, Carlos J., Garcia-Castro, A. C.
Format: Article
Language:English
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Summary:We have theoretically investigated the structural stability of the predicted polar phase on the layered Tungsten-based oxide BaWO 4 at high pressure. Although the energy vs. volume curves report a non-centrosymetric Cmc2 1 phase in BaWO 4 oxide under pressure, we found that such a phase is dynamically unstable when the phonon-dispersions are considered. Additionally, we have observed that the polar eigendisplacements, related to WO 6 octahedral rotations, are destroyed once the internal coordinates are allowed to fully relax. Thus, the symmetry of the crystalline material is transformed into a Cmcm phase, where we found a dynamically stable layered structure.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1541/1/012011