Soliton-Lattice Origin of Incommensurability in High-Pressure Antimony
Abstract
The microscopic origin of incommensurability in host-guest crystals remains unresolved. Here we show that the high-pressure antimony host-guest phase Sb-II is a soliton lattice, where localized guest-host misregistries decorate a commensurate 4/3 reference structure. First-principles calculations reveal a corrugated and hysteretic registry landscape, motivating a Frenkel-Kontorova description that accounts for soliton-lattice approximants of the form (4n+1)/(3n+1). Machine-learning-potential calculations of these approximants show an energetically preferred soliton spacing, and their localized misregistry cores are also verified by first-principles relaxations. At finite temperature, the thermally broadened soliton lattice appears as an atomic density wave along the guest chains, consistent with experimental diffraction. This soliton-registry picture provides a microscopic mechanism for host-guest incommensurability in Sb-II.
Related
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BibTeX
@misc{smirman2026solitonlattice,
title = {{Soliton-Lattice Origin of Incommensurability in High-Pressure Antimony}},
author = {M. Smirman and K. Sun and H. Sheng and I. I. Mazin},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.40399},
eprint = {2610.40399},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.40399},
}
RIS
TY - UNPB
TI - Soliton-Lattice Origin of Incommensurability in High-Pressure Antimony
AU - M. Smirman
AU - K. Sun
AU - H. Sheng
AU - I. I. Mazin
PY - 2026
DA - 2026/10/29
PB - arXiv
DO - 10.48550/arxiv.2610.40399
UR - https://arxiv.org/abs/2610.40399
AB - The microscopic origin of incommensurability in host-guest crystals remains unresolved. Here we show that the high-pressure antimony host-guest phase Sb-II is a soliton lattice, where localized guest-host misregistries decorate a commensurate 4/3 reference structure. First-principles calculations reveal a corrugated and hysteretic registry landscape, motivating a Frenkel-Kontorova description that accounts for soliton-lattice approximants of the form (4n+1)/(3n+1). Machine-learning-potential calculations of these approximants show an energetically preferred soliton spacing, and their localized misregistry cores are also verified by first-principles relaxations. At finite temperature, the thermally broadened soliton lattice appears as an atomic density wave along the guest chains, consistent with experimental diffraction. This soliton-registry picture provides a microscopic mechanism for host-guest incommensurability in Sb-II.
ER -