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Article Dans Une Revue Journal of Physical Chemistry Letters Année : 2024

The Emergence of the Hexagonal Lattice in Two-Dimensional Wigner Fragments

Résumé

At very low density, the electrons in a uniform electron gas spontaneously break symmetry and form a crystalline lattice called a Wigner crystal. But which type of crystal will the electrons form? We report a numerical study of the density profiles of fragments of Wigner crystals from first principles. To simulate Wigner fragments, we use Clifford periodic boundary conditions and a renormalized distance in the Coulomb potential. Moreover, we show that high-spin restricted open-shell Hartree–Fock theory becomes exact in the low-density limit. We are thus able to accurately capture the localization in two-dimensional Wigner fragments with many electrons. No assumptions about the positions where the electrons will localize are made. The density profiles we obtain emerge naturally when we minimize the total energy of the system. We clearly observe the emergence of the hexagonal crystal structure, which has been predicted to be the ground-state structure of the two-dimensional Wigner crystal.

Dates et versions

hal-04542358 , version 1 (11-04-2024)

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Citer

Miguel Escobar Azor, Amer Alrakik, Louan Bentzmann de, Xabier Telleria-Allika, Alfredo Sánchez de Merás, et al.. The Emergence of the Hexagonal Lattice in Two-Dimensional Wigner Fragments. Journal of Physical Chemistry Letters, 2024, 15, pp.3571-3575. ⟨10.1021/acs.jpclett.4c00453⟩. ⟨hal-04542358⟩
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