Article (Scientific journals)
Spin-orbit coupling renormalization of the natural optical activity of Pb5Ge3O11 from first-principles
Zabalo Alonso, Asier; Stengel, Massimiliano; Bousquet, Eric
2026 • In Physical Review. B, 114 (12)
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Keywords :
Physics - Materials Science; DFT; DFPT; Natural optical activity; spin-orbit
Abstract :
[en] We present a first-principles study of the natural optical activity of the gyroelectric Pb$_5$Ge$_3$O$_{11}$ crystal, explicitly accounting for spin-orbit coupling (SOC) effects. We derive a new analytical expression for the gyration coefficients within the recent framework of long-wavelength density-functional perturbation theory [Phys. Rev. Lett. \textbf{131}, 086902 (2023)], which significantly improves computational efficiency by reducing the number of required response functions and includes spin-orbit coupling effects. We use this implementation to investigate the evolution of Pb$_5$Ge$_3$O$_{11}$'s optical rotation across the ferroelectric double-well, from the paraelectric $P\bar{6}$ phase to the ferroelectric $P3$ phase. Our results demonstrate that, in addition to the substantial renormalization of the double-well energy, spin-orbit coupling contributions play an equally crucial role in the natural optical activity, largely through purely electronic contributions, while SOC-induced structural relaxation effects are minor.
Research Center/Unit :
Q-MAT - Quantum Materials - ULiège
Disciplines :
Physics
Author, co-author :
Zabalo Alonso, Asier  ;  Université de Liège - ULiège > Quantum Materials (Q-MAT)
Stengel, Massimiliano;  ICMAB
Bousquet, Eric  ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
Spin-orbit coupling renormalization of the natural optical activity of Pb5Ge3O11 from first-principles
Publication date :
2026
Journal title :
Physical Review. B
ISSN :
2469-9950
eISSN :
2469-9969
Publisher :
American Physical Society (APS)
Volume :
114
Issue :
12
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif
Name of the research project :
Belgian Excellence of Science (EOS) "ShapeME"
Funders :
F.R.S.-FNRS - Fonds de la Recherche Scientifique
FWO - Fonds Wetenschappelijk Onderzoek Vlaanderen
Waalse Gewest
MICINN - Ministerio de Ciencia, Innovación y Universidades
Funding number :
560400077525
Available on ORBi :
since 17 August 2026

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