Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory

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 pi electrons whose spins are antiferromagnetically ordered. The antiferromagnetic (AFM) stabilization energy [36(3) meV per carbon atom] and the absolute magnetization [1.13(0.11) mu(B) 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) within the DFT+U framework or by 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.

Automated summary

Through quantum Monte Carlo calculations, we studied the ground-state properties of the narrowest zigzag graphene nanoribbon and found that it exhibits correlated behavior and has an antiferromagnetic ground state. The calculated antiferromagnetic stabilization energy and magnetization are sizeable, suggesting the persistence of antiferromagnetic correlations above room temperature. These results have significant implications for the study of graphene nanoribbons and similar systems.