Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory
arXiv:2111.06300 · doi:10.1063/5.0078234
Abstract
By means of quantum Monte Carlo (QMC) calculations from first principles, we study the ground-state properties of the narrowest zigzag graphene nanoribbon, with an infinite linear acene structure. We show that this quasi-one-dimensional system is correlated and its ground state is made of localized electrons whose spins are antiferromagnetically (AFM) ordered. The AFM stablization energy (36(3) meV per carbon atom) and the absolute magnetization (1.13(1) per unit cell) predicted by QMC are sizable, and they suggest the survival of antiferromagnetic correlations above room temperature. These values can be reproduced to some extent by density functional theory (DFT) only by assuming strong interactions, either within the DFT+U framework or using hybrid functionals. Based on our QMC results, we then provide the strength of Hubbard repulsion in DFT+U suitable for this class of systems.
arXiv comment12 pages, 7 figures
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