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First-Principles DFT Study of Ferroelectric-to-Antiferroelectric Phase Transitions in LiTaO3 under Electric Boundary Conditions

  • Eva Greene
  • Shaohui Qiu
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Abstract

Ferroelectric and antiferroelectric phases of LiTaO3 compete under different electric boundary conditions. First-principles density-functional calculations show that the high-symmetry reference structure supports two relevant unstable Γ modes: a polar A2u mode at 181i cm−1 that condenses into the ferroelectric (FE) phase, and an antipolar A2g mode at 103i cm−1 that condenses into the antiferroelectric (AFE) phase. Under short-circuit conditions the FE phase is the global minimum, with a well depth of ≈ 144 meV. Under open-circuit conditions the FE phase is destabilized by the unscreened depolarization field and the AFE phase becomes the ground state, with a well depth of ≈ 19 meV. A weakly unstable longitudinal-optic mode at 48.3i cm−1 yields a well of only ≈ 0.24 meV and is thermodynamically irrelevant. Mapping the free energy versus electric displacement D locates a second-order FE↔AFE transition at Dc=0.051 C/m2, lower than the corresponding $0.07$ C/m2 in LiNbO3 and therefore more accessible experimentally.

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Cite

BibTeXRIS
BibTeX
@misc{greene2026firstprinciples,
  title = {{First-Principles DFT Study of Ferroelectric-to-Antiferroelectric Phase Transitions in LiTaO$_3$ under Electric Boundary Conditions}},
  author = {Eva Greene and Shaohui Qiu},
  howpublished = {arXiv},
  year = {2026},
  month = aug,
  doi = {10.48550/arxiv.2608.27645},
  eprint = {2608.27645},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2608.27645},
}
RIS
TY  - UNPB
TI  - First-Principles DFT Study of Ferroelectric-to-Antiferroelectric Phase Transitions in LiTaO_3 under Electric Boundary Conditions
AU  - Eva Greene
AU  - Shaohui Qiu
PY  - 2026
DA  - 2026/08/27
PB  - arXiv
DO  - 10.48550/arxiv.2608.27645
UR  - https://arxiv.org/abs/2608.27645
AB  - Ferroelectric and antiferroelectric phases of LiTaO_3 compete under different electric boundary conditions. First-principles density-functional calculations show that the high-symmetry reference structure supports two relevant unstable Γ modes: a polar A_2u mode at 181i cm^−1 that condenses into the ferroelectric (FE) phase, and an antipolar A_2g mode at 103i cm^−1 that condenses into the antiferroelectric (AFE) phase. Under short-circuit conditions the FE phase is the global minimum, with a well depth of ≈ 144 meV. Under open-circuit conditions the FE phase is destabilized by the unscreened depolarization field and the AFE phase becomes the ground state, with a well depth of ≈ 19 meV. A weakly unstable longitudinal-optic mode at 48.3i cm^−1 yields a well of only ≈ 0.24 meV and is thermodynamically irrelevant. Mapping the free energy versus electric displacement D locates a second-order FE↔AFE transition at D_c=0.051 C/m^2, lower than the corresponding $0.07$ C/m^2 in LiNbO_3 and therefore more accessible experimentally.
ER  -