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arXiv · 2610.40399

Soliton-Lattice Origin of Incommensurability in High-Pressure Antimony

M. Smirman·K. Sun·H. Sheng·I. I. Mazin
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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.

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M. Smirman, K. Sun, H. Sheng, I. I. Mazin. 2026-10-29. Soliton-Lattice Origin of Incommensurability in High-Pressure Antimony. https://arxiv.org/abs/2610.40399

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