Two-dimensional homogeneous electron gas with symmetric dual-gate screening: Exchange-correlation functional and other ground-state properties

The two-dimensional (2D) homogeneous electron gas (HEG) is a fundamental model in quantum many-body physics. It is important to theoretical and computational studies, where exchange-correlation energies computed in it serve as the foundation for density-functional calculations. It is also of direct relevance to a variety of experimental settings, especially with the rapid recent growth in 2D materials and moir\'e systems. In these experiments, metallic gates are often present, which screen the Coulomb interaction between electrons. The effect of the screening can qualitatively change the behavior of the 2D HEG, and requires accurate many-body computations to capture. In this paper, we perform state-of-the-art diffusion Monte Carlo (DMC) calculations in the 2D HEG subjected to symmetric dual-gate screening. We systematically compute the correlation energy across a range of densities and gate separations for both spin unpolarized and fully polarized systems. A global fit is obtained for the correlation energy, using these data and imposing various limiting behaviors obtained from perturbation analysis. The functional will allow density-functional calculations to be performed for a variety of realistic experimental setups, which can accurately account for the presence of gates. We also investigate how the gate screening affects the bulk modulus, pair correlation function, and the structure factor of the 2D HEG, which can potentially be probed in experiments.

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Publication Details

Journal
Physical review. B./Physical review. B
Published
2025-01-16
DOI
https://doi.org/10.1103/physrevb.111.045136
Citations
2
Primary Topic
Electronic and Structural Properties of Oxides
Type
article
Field-Weighted Citation Impact
1.04

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article

Two-dimensional homogeneous electron gas with symmetric dual-gate screening: Exchange-correlation functional and other ground-state properties

Yiqi Yang, Shiwei Zhang, Miguel A. Morales, Kun Chen et al.
2 citations
Physical review. B./Physical review. B
Electronic and Structural Properties of Oxides
1.04
article

Two-dimensional homogeneous electron gas with symmetric dual-gate screening: Exchange-correlation functional and other ground-state properties

Yiqi Yang, Shiwei Zhang, Miguel A. Morales, Kun Chen, Yubo Yang
article en
2 citations

Abstract

The two-dimensional (2D) homogeneous electron gas (HEG) is a fundamental model in quantum many-body physics. It is important to theoretical and computational studies, where exchange-correlation energies computed in it serve as the foundation for density-functional calculations. It is also of direct relevance to a variety of experimental settings, especially with the rapid recent growth in 2D materials and moir\'e systems. In these experiments, metallic gates are often present, which screen the Coulomb interaction between electrons. The effect of the screening can qualitatively change the behavior of the 2D HEG, and requires accurate many-body computations to capture. In this paper, we perform state-of-the-art diffusion Monte Carlo (DMC) calculations in the 2D HEG subjected to symmetric dual-gate screening. We systematically compute the correlation energy across a range of densities and gate separations for both spin unpolarized and fully polarized systems. A global fit is obtained for the correlation energy, using these data and imposing various limiting behaviors obtained from perturbation analysis. The functional will allow density-functional calculations to be performed for a variety of realistic experimental setups, which can accurately account for the presence of gates. We also investigate how the gate screening affects the bulk modulus, pair correlation function, and the structure factor of the 2D HEG, which can potentially be probed in experiments.

Physical review. B./Physical review. BVol. 111(4)
William & Mary (US), Institute of Theoretical Physics (CN), Flatiron Health (United States) (US), Flatiron Institute (US)
Simons Foundation
Openalex Percentile: Top 28%
Electronic and Structural Properties of Oxides
1.04
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