Low-density phase diagram of the three-dimensional electron gas

Azadi, Sam and Drummond, Neil (2022) Low-density phase diagram of the three-dimensional electron gas. Physical Review B: Condensed Matter and Materials Physics, 105 (24). ISSN 1098-0121

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Abstract

Variational and diffusion quantum Monte Carlo methods are employed to investigate the zero-temperature phase diagram of the three-dimensional homogeneous electron gas at very low density. Fermi fluid and body-centered cubic Wigner crystal ground-state energies are determined using Slater-Jastrow-backflow and Slater-Jastrow many-body wave functions at different densities and spin polarizations in finite simulation cells. Finite-size errors are removed using twist-averaged boundary conditions and extrapolation of the energy per particle to the thermodynamic limit of infinite system size. Unlike previous studies, our results show that the electron gas undergoes a first-order quantum phase transition directly from a paramagnetic fluid to a body-centered cubic crystal at density parameter r s = 86.6 ( 7 ) , with no region of stability for an itinerant ferromagnetic fluid.

Item Type:
Journal Article
Journal or Publication Title:
Physical Review B: Condensed Matter and Materials Physics
Additional Information:
© 2022 American Physical Society
Uncontrolled Keywords:
Data Sharing Template/no
Subjects:
ID Code:
172264
Deposited By:
Deposited On:
13 Jul 2022 10:15
Refereed?:
Yes
Published?:
Published
Last Modified:
21 Sep 2022 00:42