{
  "abstract": "Born effective charge (BEC) tensors link atomic displacements to polarization, thereby connecting lattice vibrations with dielectric response and infrared activity. We present ZStar, an open-source Python toolkit that automates calculations of polarization, BEC, phonons, static and frequency-dependent dielectric response, and infrared and Raman spectra. ZStar supports bulk crystals, two-dimensional materials, one-dimensional structures, and molecules through an integrated workflow for input preparation, execution, and response analysis. Berry-phase polarization and real-space dipoles describe responses along periodic and open directions, respectively. Its unified, symmetry-adapted finite-displacement framework jointly determines BEC and zone-center force constants from the same calculations, improving computational efficiency while preserving numerical accuracy. Strain-response calculations further provide proper piezoelectric coefficients and their internal-relaxation contributions for bulk crystals. In the ABACUS+PYATB route, electronic Hamiltonian data are reused to obtain Raman response without additional self-consistent calculations. Native response implementations from VASP and CP2K are also integrated. Matched infrared/Raman benchmarks against the implemented separate workflows achieve speedups of up to 8.4. An accompanying agent skill provides an agent-friendly interface for workflow integration. ZStar therefore offers an efficient and automated route for exploring polarization, BEC, dielectric and piezoelectric responses, and vibrational spectra across different material dimensionalities.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.16802",
  "author_total": 6,
  "authors": [
    {
      "name": "Xudong Zhu"
    },
    {
      "name": "Junhong Li"
    },
    {
      "name": "Gan Jin"
    },
    {
      "name": "Zheng Guan"
    },
    {
      "name": "Meng Zhang"
    },
    {
      "name": "Lixin He"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/9wkhp7ddzhvq7.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.16802",
  "fulltext_url": null,
  "id": "9wkhp7ddzhvq7",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.16802",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "physics.comp-ph"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7213424480",
  "pdf_url": "https://arxiv.org/pdf/2609.16802",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-16",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/9wkhp7ddzhvq7.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:30:32Z",
      "native_id": "2609.16802",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.16802"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:physics.comp-ph",
      "subfield": "computational"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "ZStar: A unified toolkit for polarization, Born effective charges, dielectric and piezoelectric responses, and infrared and Raman spectra",
  "title_text": "ZStar: A unified toolkit for polarization, Born effective charges, dielectric and piezoelectric responses, and infrared and Raman spectra",
  "type": "preprint",
  "updated_at": "2026-10-30T12:33:28Z",
  "url": "https://research.draconitic.com/paper/9wkhp7ddzhvq7",
  "venue": "arXiv",
  "versions": []
}