Metal-insulator transition in transition metal dichalcogenide heterobilayer: accurate treatment of interaction
arXiv (Cornell University)(2023)
摘要
Transition metal dichalcogenide superlattices provide an exciting new
platform for exploring and understanding a variety of phases of matter. The
moiré continuum Hamiltonian, of two-dimensional jellium in a modulating
potential, provides a fundamental model for such systems. Accurate computations
with this model are essential for interpreting experimental observations and
making predictions for future explorations. In this work, we combine two
complementary quantum Monte Carlo (QMC) methods, phaseless auxiliary field
quantum Monte Carlo and fixed-phase diffusion Monte Carlo, to study the ground
state of this Hamiltonian. We observe a metal-insulator transition between a
paramagnetic and a 120^∘ Néel ordered state as the moiré potential
depth and the interaction strength are varied. We find significant differences
from existing results by Hartree-Fock and exact diagonalization studies. In
addition, we benchmark density-functional theory, and suggest an optimal hybrid
functional which best approximates our QMC results.
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关键词
transition metal-insulator,heterobilayer
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