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arXiv · 2403.12262

Wigner-molecule supercrystal in transition-metal dichalcogenide moiré superlattices: Lessons from the bottom-up approach

Constantine Yannouleas·Uzi Landman
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Abstract

The few-body problem for $N=4$ fermionic charge carriers in a double-well moiré quantum dot (MQD), representing the first step in a bottom-up strategy to investigate formation of molecular supercrystals in transition metal dichalcogenide (TMD) moiré superlattices with integral fillings, $ν> 1$, is solved exactly by employing large-scale exact-diagonalization via full configuration interaction (FCI) computations. A comparative analysis with the mean-field solutions of the often used spin-and-space unrestricted Hartree Fock (sS-UHF) demonstrates the limitations of the UHF method (by itself) to provide a proper description of the influence of the interdot Coulomb interaction. In particular, it is explicitly shown for $ν=2$ that the exact charge densities (CDs) within each MQD retain the ring-like shape characteristic (for a wide range of relevant parameters) of a fully isolated MQD, as was found for sliding Wigner molecules (WMs). This deeply quantum-mechanical behavior contrasts sharply with the UHF CDs that portray solely orientationally pinned and well localized dumbbell dimers. An improved CD, which agrees with the FCI-calculated one, derived from the restoration of the sS-UHF broken parity symmetries is further introduced, suggesting a beyond-mean-field methodological roadmap for correcting the sS-UHF results. It is conjectured that the conclusions for the $ν=2$ moiré TMD superlattice case extend to all cases with integral fillings that are associated with sliding WMs in isolated MQDs. The case of $ν=3$, associated with a pinned WM in isolated MQDs, is an exception.

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Constantine Yannouleas, Uzi Landman. 2024-03-18. Wigner-molecule supercrystal in transition-metal dichalcogenide moiré superlattices: Lessons from the bottom-up approach. https://doi.org/10.1103/physrevb.109.l121302

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