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Domain walls in R3c-structured NaNbO3

  • Jack G. Nedell
  • Craig J. Fennie
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Abstract

In this work, we undertake a systematic first-principles study of structural domain walls in the low-temperature rhombohedral R3c phase of perovskite oxide NaNbO3. Employing a group-theoretic classification, we introduce eight unique classes of domain walls in the R3c structure, four of which have a domain wall orientation determined uniquely by the conditions of elastic compatibility and charge neutrality, and perform structural relaxations for each representative domain wall class. We find that one class of 109° domain walls has a notably low energy of 9 mJ m−2, comparable to the low-energy ferroelectric walls in BaTiO3. Finally, we find that this class of 109° walls is compatible with the crystal twinning observed in experiments on the R3c phase, and propose an atomistic mechanism for the R3c ↔ Pbcm phase transition.

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Cite

BibTeXRIS
BibTeX
@misc{nedell2026domain,
  title = {{Domain walls in $R3c$-structured NaNbO$_3$}},
  author = {Jack G. Nedell and Craig J. Fennie},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.30318},
  eprint = {2610.30318},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.30318},
}
RIS
TY  - UNPB
TI  - Domain walls in R3c-structured NaNbO_3
AU  - Jack G. Nedell
AU  - Craig J. Fennie
PY  - 2026
DA  - 2026/10/21
PB  - arXiv
DO  - 10.48550/arxiv.2610.30318
UR  - https://arxiv.org/abs/2610.30318
AB  - In this work, we undertake a systematic first-principles study of structural domain walls in the low-temperature rhombohedral R3c phase of perovskite oxide NaNbO_3. Employing a group-theoretic classification, we introduce eight unique classes of domain walls in the R3c structure, four of which have a domain wall orientation determined uniquely by the conditions of elastic compatibility and charge neutrality, and perform structural relaxations for each representative domain wall class. We find that one class of 109° domain walls has a notably low energy of 9 mJ m^−2, comparable to the low-energy ferroelectric walls in BaTiO_3. Finally, we find that this class of 109° walls is compatible with the crystal twinning observed in experiments on the R3c phase, and propose an atomistic mechanism for the R3c ↔ Pbcm phase transition.
ER  -