Piezogyration and elastogyration in ternary chalcopyrites from first principles
Abstract
Natural optical activity arises from the spatial dispersion of the optical response and is described by the rank-two gyration pseudotensor. Its dependence on mechanical stress and strain, quantified by the piezogyration and elastogyration tensors, respectively, has been investigated experimentally for decades. However, a systematic first-principles description of these effects remains largely unexplored. Here we present a first-principles methodology to compute the full piezogyration and elastogyration tensors, and apply it to a set of representative ternary chalcopyrite crystals. The gyration of the unstrained crystal turns out to be a poor predictor of the magnitude of the elastogyration response, which we find to be a property inherited from their parent zinc-blende structures. The elastic compliance tensor further shapes the piezogyration response, with particularly pronounced effects in AgGaS2, a well-known achiral yet optically active crystal. Finally, we explore strain-induced chirality through the trace of the gyration tensor, the only pseudoscalar contribution to the natural optical activity that is linear in the tensor components and encodes information about chirality.
Related
- First-principles-based Prediction of Phase Fields: Part I. Binary and Ternary Refractory Alloys
- Interplay of superexchange and vibronic effects in the hidden order of Ba₂MgReO₆ from first principles
- Photoemission from Semi-Infinite Crystals: First-Principles Scattering States and Quantitative Ag(111) Validation
- First Principles Magnetic Initialisation Made Simple
- A first-principles approach for predicting infrared optical properties of solids
BibTeX
@misc{zabalo2026piezogyration,
title = {{Piezogyration and elastogyration in ternary chalcopyrites from first principles}},
author = {Asier Zabalo and Fernando Gómez-Ortiz and Aldo H. Romero and Eric Bousquet},
howpublished = {arXiv},
year = {2026},
month = nov,
doi = {10.48550/arxiv.2611.03365},
eprint = {2611.03365},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2611.03365},
}
RIS
TY - UNPB
TI - Piezogyration and elastogyration in ternary chalcopyrites from first principles
AU - Asier Zabalo
AU - Fernando Gómez-Ortiz
AU - Aldo H. Romero
AU - Eric Bousquet
PY - 2026
DA - 2026/11/02
PB - arXiv
DO - 10.48550/arxiv.2611.03365
UR - https://arxiv.org/abs/2611.03365
AB - Natural optical activity arises from the spatial dispersion of the optical response and is described by the rank-two gyration pseudotensor. Its dependence on mechanical stress and strain, quantified by the piezogyration and elastogyration tensors, respectively, has been investigated experimentally for decades. However, a systematic first-principles description of these effects remains largely unexplored. Here we present a first-principles methodology to compute the full piezogyration and elastogyration tensors, and apply it to a set of representative ternary chalcopyrite crystals. The gyration of the unstrained crystal turns out to be a poor predictor of the magnitude of the elastogyration response, which we find to be a property inherited from their parent zinc-blende structures. The elastic compliance tensor further shapes the piezogyration response, with particularly pronounced effects in AgGaS_2, a well-known achiral yet optically active crystal. Finally, we explore strain-induced chirality through the trace of the gyration tensor, the only pseudoscalar contribution to the natural optical activity that is linear in the tensor components and encodes information about chirality.
ER -