Soft-mode anisotropy in the negative thermal expansion material ReO3

Bird, T.A.; Wilkinson, M.G.L.; Keen, D.A.; Smith, R.I.; Bristowe, N.C.; Dove, M.T.; Phillips, A.E.; Senn, M.S.

Abstract

We use a symmetry-motivated approach to analyse neutron pair distribution function data to investigate the character of the soft phonon modes in negative thermal expansion (NTE) material ReO3. This analysis shows that its local structure is dominated by an in-phase octahedral tilting mode and that the octahedral units are far less flexible to scissoring type deformations than in the related NTE compound ScF3. The lack of flexibility in ReO3 restricts the NTE-driving phonons to a smaller region of reciprocal space, limiting the magnitude and temperature range of NTE. These results support the idea that structural flexibility is an important factor in NTE materials. Surprisingly, our results show that the local fluctuations, even at elevated temperatures, respect the symmetry and order parameter direction of the initial pressure induced phase transition in ReO3. The result indicates that the dynamic motions associated with rigid unit modes are highly anisotropic in these systems.

Citation

Bird, T., Wilkinson, M., Keen, D., Smith, R., Bristowe, N., Dove, M., Phillips, A., & Senn, M. (2021). Soft-mode anisotropy in the negative thermal expansion material ReO3. Physical Review B, 104(21), Article 214102. https://doi.org/10.1103/physrevb.104.214102

• Journal Article Type: Article
• Acceptance Date: Nov 1, 2021
• Online Publication Date: Dec 2, 2021
• Publication Date: 2021-12
• Deposit Date: Nov 14, 2021
• Publicly Available Date: Nov 15, 2021
• Journal: Physical review B: Condensed matter and materials physics
• Print ISSN: 2469-9950
• Electronic ISSN: 2469-9969
• Publisher: American Physical Society
• Peer Reviewed: Peer Reviewed
• Volume: 104
• Issue: 21
• Article Number: 214102
• DOI: https://doi.org/10.1103/physrevb.104.214102
• Public URL: https://durham-repository.worktribe.com/output/1222183