The fate of the resonating valence bond in graphene

Abstract

We apply a variational wave function capable of describing qualitatively and quantitatively the so called "resonating valence bond" in realistic materials, by improving standard ab initio calculations by means of quantum Monte Carlo methods. In this framework we clearly identify the Kekulé and Dewar contributions to the chemical bond of the benzene molecule, and we establish the corresponding resonating valence bond energy of these well known structures ($\simeq 0.01$eV/atom). We apply this method to unveil the nature of the chemical bond in undoped graphene and show that this picture remains only within a small "resonance length" of few atomic units.

4 pages, 4 figures, submitted to Phys. Rev. Lett

References in corpus (13)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• Quantum spin-liquid emerging in two-dimensional correlated Dirac fermions
• Is graphene in vacuum an insulator?
• Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules
• Lattice field theory simulations of graphene
• Origin of the energy bandgap in epitaxial graphene
• Size-consistent variational approaches to non-local pseudopotentials: standard and lattice regularized diffusion Monte Carlo methods revisited
• Resonating valence bond wave function with molecular orbitals: Application to first-row molecules
• $Z_2$ spin liquid and chiral antiferromagnetic phase in Hubbard model on the honeycomb lattice: duality between Schwinger-fermion and Schwinger-boson representations
• Spin liquids on a honeycomb lattice: Projective Symmetry Group study of Schwinger fermion mean-field theory
• Systematically convergent method for accurate total energy calculations with localized atomic orbitals
• Mott transition in bosonic systems: Insights from the variational approach

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