Accurate Formula for the Macroscopic Polarization of Strongly Correlated Materials

2017/09/30 by Ryan Requist, E. K. U. Gross
Chemistry · Materials Science · Physics and Astronomy · #Chemistry #Ferroelectric and Piezoelectric Materials #Materials science #Multiferroics and related materials #Physical chemistry #Physics #Polarization (electrochemistry) #Statistical physics #Topological Materials and Phenomena #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.1021/acs.jpclett.8b03028

published as J. Phys. Chem. Lett. 9, 7045 (2018)

arxiv created 2018/01/24 · openalex publication_date 2018/12/01 · arxiv updated 2018/12/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

The many-body Berry phase formula for macroscopic polarization is approximated by a sum of natural orbital geometric phases with fractional occupation numbers accounting for the dominant correlation effects. This formula accurately reproduces the exact polarization in the Rice-Mele-Hubbard model across the band insulator-Mott insulator transition. A similar formula based on a reduced Berry curvature accurately predicts the interaction-induced quenching of Thouless topological charge pumping.

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