First-Principles DFT Study of Ferroelectric-to-Antiferroelectric Phase Transitions in LiTaO$_3$ under Electric Boundary Conditions

[2608.27645] First-Principles DFT Study of Ferroelectric-to-Antiferroelectric Phase Transitions in LiTaO$_3$ under Electric Boundary Conditions Skip to main content Search Submit Donate Log in Condensed Matter > Materials Science arXiv:2608.27645 (cond-mat) [Submitted on 27 Aug 2026] Title: First-Principles DFT Study of Ferroelectric-to-Antiferroelectric Phase Transitions in LiTaO$_3$ under Electric Boundary Conditions Authors: Eva Greene , Shaohui Qiu View PDF Abstract: 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 $\Gamma$ 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 $\approx 144$ 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 $\approx 19$ meV. A weakly unstable longitudinal-optic mode at $48.3i$ cm$^{-1}$ yields a well of only $\approx 0.24$ meV and is thermodynamically irrelevant. Mapping the free energy versus electric displacement $D$ locates a second-order FE$\leftrightarrow$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. Subjects: Materials Science (cond-mat.mtrl-sci) ; Other Condensed Matter (cond-mat.other) Cite as: arXiv:2608.27645 [cond-mat.mtrl-sci] (or arXiv:2608.27645v1 [cond-mat.mtrl-sci] for this version) https://doi.org/10.48550/arXiv.2608.27645 Focus to learn more arXiv-issued DOI via DataCite Submission history From: Shaohui Qiu [ view email ] [v1] Thu, 27 Aug 2026 19:33:58 UTC (847 KB) Full-text links: Access Paper: View PDF view license Current browse context: cond-mat.mtrl-sci < prev | next > new | recent | 2026-08 Change to browse by: cond-mat cond-mat.other References & Citations SciX Google Scholar Semantic Scholar export BibTeX citation Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) IArxiv recommender toggle IArxiv Recommender ( What is IArxiv? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab)

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