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Ferroelectricity and Peierls transition in MOI2 (M=Ta, Nb): a first-principle analysis

  • Carmel Dansou
  • Charles Paillard
  • Laurent Bellaiche
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Abstract

The van der Waals ferroelectric NbOI2 hosts a polar distortion that is commonly attributed to the Peierls dimerization of its Nb chains. Here we show, using first-principles calculations and a Landau-type energy, that the polar instability is in fact a distinct order parameter that does not stem from the Peierls mode condensation and that three main distinct modes are important in the whole MOI2 family. They are a polar mode P, an antipolar mode η, and a Peierls mode δ, whose stabilities and couplings strongly depend on the nature of the M metal element, as evidenced by the fact that the isostructural, TaOI2 system is not polar while possessing Peirls distortions.

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Cite

BibTeXRIS
BibTeX
@misc{dansou2026ferroelectricity,
  title = {{Ferroelectricity and Peierls transition in MOI$_2$ (M=Ta, Nb): a first-principle analysis}},
  author = {Carmel Dansou and Charles Paillard and Laurent Bellaiche},
  howpublished = {arXiv},
  year = {2026},
  month = nov,
  doi = {10.48550/arxiv.2611.05836},
  eprint = {2611.05836},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2611.05836},
}
RIS
TY  - UNPB
TI  - Ferroelectricity and Peierls transition in MOI_2 (M=Ta, Nb): a first-principle analysis
AU  - Carmel Dansou
AU  - Charles Paillard
AU  - Laurent Bellaiche
PY  - 2026
DA  - 2026/11/04
PB  - arXiv
DO  - 10.48550/arxiv.2611.05836
UR  - https://arxiv.org/abs/2611.05836
AB  - The van der Waals ferroelectric NbOI_2 hosts a polar distortion that is commonly attributed to the Peierls dimerization of its Nb chains. Here we show, using first-principles calculations and a Landau-type energy, that the polar instability is in fact a distinct order parameter that does not stem from the Peierls mode condensation and that three main distinct modes are important in the whole MOI_2 family. They are a polar mode P, an antipolar mode η, and a Peierls mode δ, whose stabilities and couplings strongly depend on the nature of the M metal element, as evidenced by the fact that the isostructural, TaOI_2 system is not polar while possessing Peirls distortions.
ER  -