Is Herbertsmithite far from an ideal antiferromagnet? Ab-initio answer including in-plane Dzyaloshinskii-Moriya interactions and coupling with extra-plane impurities
Abstract
Herbertsmithite is known as the archetype of a S=1/2 nearest-neighbor Heisenberg antiferromagnet on the Kagomé lattice, theoretically presumed to be a quantum gapless spin liquid. However, more and more experiments reveal that the model suffers from deviations from the ideal one, evidenced at very low temperatures. This detailed ab initio study focuses on two such deviations that have never been quantitatively calculated: the anisotropic exchange interactions and the Heisenberg exchange with extra-plane magnetic impurities. The Dzyaloshinskii-Moriya interaction is found to have an in-plane component almost three times larger than the out-of-plane component, but typically obviated in theoretical studies. Moreover, it is shown that the extra-plane magnetic impurities have a strong ferromagnetic interaction (minus half the main exchange J1 ) with the Kagomé magnetic sites. Combined with an estimated occurrence of these magnetic impurities of ∼15%, the present results indicate that two-dimensional magnetic models only describe part of the physics.
Related
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BibTeX
@article{heullyalary2026herbertsmithite,
title = {{Is Herbertsmithite far from an ideal antiferromagnet? Ab-initio answer including in-plane Dzyaloshinskii-Moriya interactions and coupling with extra-plane impurities}},
author = {Flaurent Heully-Alary and Nadia Ben Amor and Nicolas Suaud and Laura Messio and Coen de Graaf and Nathalie Guihéry},
journal = {SciPost Physics Core},
year = {2026},
month = oct,
doi = {10.21468/scipostphyscore.8.4.092},
eprint = {2503.19728},
archivePrefix = {arXiv},
url = {https://hal.science/hal-05373280v1},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Is Herbertsmithite far from an ideal antiferromagnet? Ab-initio answer including in-plane Dzyaloshinskii-Moriya interactions and coupling with extra-plane impurities
AU - Flaurent Heully-Alary
AU - Nadia Ben Amor
AU - Nicolas Suaud
AU - Laura Messio
AU - Coen de Graaf
AU - Nathalie Guihéry
PY - 2026
DA - 2026/10/12
JO - SciPost Physics Core
DO - 10.21468/scipostphyscore.8.4.092
UR - https://hal.science/hal-05373280v1
AB - Herbertsmithite is known as the archetype of a S=1/2 nearest-neighbor Heisenberg antiferromagnet on the Kagomé lattice, theoretically presumed to be a quantum gapless spin liquid. However, more and more experiments reveal that the model suffers from deviations from the ideal one, evidenced at very low temperatures. This detailed ab initio study focuses on two such deviations that have never been quantitatively calculated: the anisotropic exchange interactions and the Heisenberg exchange with extra-plane magnetic impurities. The Dzyaloshinskii-Moriya interaction is found to have an in-plane component almost three times larger than the out-of-plane component, but typically obviated in theoretical studies. Moreover, it is shown that the extra-plane magnetic impurities have a strong ferromagnetic interaction (minus half the main exchange J_1 ) with the Kagomé magnetic sites. Combined with an estimated occurrence of these magnetic impurities of ∼15%, the present results indicate that two-dimensional magnetic models only describe part of the physics.
SN - 2666-9366
ER -