{
  "abstract": "Ferroelectrics and antiferroelectrics are the electric counterparts of ferromagnets and antiferromagnets. These materials undergo temperature- and electric-field-induced phase transitions that give rise to their characteristic hysteresis loops. Modeling such hysteresis loops and associated phase transitions enables both a deeper fundamental understanding and reliable property predictions for this important class of materials. To date, modeling has largely relied on classical approaches, often remaining qualitative and/or empirical. Traditional interpretation of these transitions rests on two assumptions: (i) they are activated Arrhenius-type processes and (ii) they occur well within the classical regime. Here, we demonstrate that a model can instead be built on two \"orthogonal\" assumptions: (i) the phase transitions are relaxational processes and (ii) they require a quantum mechanical treatment. Applying this model to both antiferroelectrics and ferroelectrics overcomes the limitations of traditional models and enables efficient first-principles simulations of phase transitions. The success of our unconventional approach highlights the significance of quantum mechanics in transitions long regarded as purely classical. We anticipate that this framework will be applicable to a broad range of phase transitions, including magnetic, elastic, multiferroic, and electronic, along with modeling of quantum tunneling, rates of chemical reactions, and others.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Physics, University of South Florida, Tampa, Florida, USA. nikhileshm@usf.edu.",
    "Department of Physics, University of South Florida, Tampa, Florida, USA.",
    "School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA, USA.",
    "School of Physics, Trinity College Dublin, Dublin, Ireland.",
    "Advanced Microscopy Laboratory, Centre for Research on Adaptive Nanostructures and Nanodevices (CRANN), Dublin 2, Ireland.",
    "Centre for Quantum Materials and Technologies, School of Mathematics and Physics, Queen's University Belfast, Belfast, UK.",
    "Advanced Research Institute, Georgia Institute of Technology, Atlanta, GA, USA.",
    "G.W. Woodruff School of Mechanical Engineering, School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA, USA.",
    "Department of Physics, University of South Florida, Tampa, Florida, USA. iponomar@usf.edu."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 8,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Nikhilesh Maity",
      "orcid": "0009-0009-5263-5925"
    },
    {
      "affs": [
        1
      ],
      "name": "Sergey Lisenkov"
    },
    {
      "affs": [
        1
      ],
      "name": "Arlies Valdespino"
    },
    {
      "affs": [
        2
      ],
      "name": "Milan Haddad",
      "orcid": "0009-0000-4861-6670"
    },
    {
      "affs": [
        3,
        4
      ],
      "name": "Lewys Jones",
      "orcid": "0000-0002-6907-0731"
    },
    {
      "affs": [
        5
      ],
      "name": "Amit Kumar",
      "orcid": "0000-0002-1194-5531"
    },
    {
      "affs": [
        6,
        7
      ],
      "name": "Nazanin Bassiri-Gharb",
      "orcid": "0000-0002-0183-5160"
    },
    {
      "affs": [
        8
      ],
      "name": "Inna Ponomareva",
      "orcid": "0000-0001-8937-4401"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/b9vqe5sfn10ff.bib",
  "cited_by": 0,
  "doi": "10.1038/s41467-026-77563-4",
  "fulltext_url": "https://europepmc.org/articles/PMC13677691",
  "id": "b9vqe5sfn10ff",
  "issns": [
    "2041-1723"
  ],
  "landing_url": "https://europepmc.org/article/MED/42893995",
  "language": "eng",
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2505|Ferroelectric and Piezoelectric Materials"
    ]
  ],
  "openalex": "W4416240117",
  "pdf_url": "https://europepmc.org/articles/PMC13677691?pdf=render",
  "pmcid": "PMC13677691",
  "pmid": "42893995",
  "published": "2026-09-16",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/b9vqe5sfn10ff.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:19:41Z",
      "native_id": "MED:42893995",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42893995"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Ferroelectric and Piezoelectric Materials",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Relaxation approach to quantum-mechanical modeling of ferroelectric and antiferroelectric phase transitions.",
  "title_text": "Relaxation approach to quantum-mechanical modeling of ferroelectric and antiferroelectric phase transitions.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:19:41Z",
  "url": "https://research.draconitic.com/paper/b9vqe5sfn10ff",
  "venue": "Nature communications",
  "versions": []
}