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): 245135. 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.