ZStar: A unified toolkit for polarization, Born effective charges, dielectric and piezoelectric responses, and infrared and Raman spectra
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.
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BibTeX
@misc{zhu2026zstar,
title = {{ZStar: A unified toolkit for polarization, Born effective charges, dielectric and piezoelectric responses, and infrared and Raman spectra}},
author = {Xudong Zhu and Junhong Li and Gan Jin and Zheng Guan and Meng Zhang and Lixin He},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2609.16802},
eprint = {2609.16802},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.16802},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - ZStar: A unified toolkit for polarization, Born effective charges, dielectric and piezoelectric responses, and infrared and Raman spectra
AU - Xudong Zhu
AU - Junhong Li
AU - Gan Jin
AU - Zheng Guan
AU - Meng Zhang
AU - Lixin He
PY - 2026
DA - 2026/10/16
PB - arXiv
DO - 10.48550/arxiv.2609.16802
UR - https://arxiv.org/abs/2609.16802
AB - 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.
ER -