We investigate the ground-state properties of triangular graphene nanoflakes with zigzag edge configurations. The description of zero-dimensional nanostructures requires accurate many-body techniques since the widely used density-functional theory with local density approximation or Hartree-Fock methods cannot handle the strong quantum fluctuations. Applying the unbiased density-matrix renormalization group algorithm we calculate the magnetization and entanglement patterns with high accuracy for different interaction strengths and compare them to the mean-field results. With the help of quantum information analysis and subsystem density matrices we reveal that the edges are strongly entangled with each other. We also address the effect of electron and hole doping and demonstrate that the magnetic properties of triangular nanoflakes can be controlled by an electric field, which reveals features of flat-band ferromagnetism. This may open up new avenues in graphene based spintronics.
We investigate the ground-state properties of triangular graphene nanoflakes with zigzag edge configurations. The description of zero-dimensional nanostructures requires accurate many-body techniques since the widely used density-functional theory with local density approximation or Hartree-Fock methods cannot handle the strong quantum fluctuations. Applying the unbiased density-matrix renormalization group algorithm we calculate the magnetization and entanglement patterns with high accuracy for different interaction strengths and compare them to the mean-field results. With the help of quantum information analysis and subsystem density matrices we reveal that the edges are strongly entangled with each other. We also address the effect of electron and hole doping and demonstrate that the magnetic properties of triangular nanoflakes can be controlled by an electric field, which reveals features of flat-band ferromagnetism. This may open up new avenues in graphene based spintronics.
We investigate the low-lying excitation spectrum and ground-state properties of narrow graphene nanoribbons with zigzag edge configurations. Nanoribbons of comparable widths have been synthesized very recently [P. Ruffieux et al., Nature (London) 531, 489 (2016)], and their descriptions require more sophisticated methods since in this regime conventional methods, like mean-field or density-functional theory with local-density approximation, fail to capture the enhanced quantum fluctuations. Using the unbiased density-matrix renormalization-group algorithm, we calculate the charge gaps with high accuracy for different widths and interaction strengths and compare them with mean-field results. It turns out that the gaps are much smaller in the former case due to the proper treatment of quantum fluctuations. Applying the elements of quantum information theory, we also reveal the entanglement structure inside a ribbon and examine the spectrum of subsystem density matrices to understand the origin of entanglement. We examine the possibility of magnetic ordering and the effect of magnetic field. Our findings are relevant for understanding the gap values in different recent experiments and the deviations between them.
We examine the magnetic correlations in quantum spin models that were derived recently as effective low-energy theories for electronic correlation effects on the edge states of graphene nanoribbons. For this purpose, we employ quantum Monte Carlo simulations to access the large-distance properties, accounting for quantum fluctuations beyond mean-field-theory approaches to edge magnetism. For certain chiral nanoribbons, antiferromagnetic interedge couplings were previously found to induce a gapped quantum disordered ground state of the effective spin model. We find that the extended nature of the intraedge couplings in the effective spin model for zigzag nanoribbons leads to a quantum phase transition at a large, finite value of the interedge coupling. This quantum critical point separates the quantum disordered region from a gapless phase of stable edge magnetism at weak intraedge coupling, which includes the ground states of spin-ladder models for wide zigzag nanoribbons. To study the quantum critical behavior, the effective spin model can be related to a model of two antiferromagnetically coupled Haldane-Shastry spin-half chains with long-ranged ferromagnetic intrachain couplings. The results for the critical exponents are compared also to several recent renormalization-group calculations for related long-ranged interacting quantum systems.
A $\ensuremath{\pi}$-electron network in nanographite systems with zigzag edges exhibits strongly localized edge states, which are expected to have peculiar properties. We study effects of electron-electron interactions on ground-state properties of zigzag nanographite ribbons and open-ended zigzag nanotubes by means of the weak-coupling renormalization group and the density-matrix renormalization-group method. It is shown that the ground state is a spin-singlet Mott insulator with finite charge and spin gaps. We also find that the edge states are robust against the electronic correlations, resulting in edge-effective spins that can flip almost freely. The schematic picture for the low-energy physics of the systems is discussed.
In this thesis we study two different one dimensional systems. The first project is on the transverse dynamical structure factors of the XXZ spin chain and the second project is on magnetism of zigzag edges of graphene nano-ribbons. In chapter 2, we apply field theory methods, first developed to study x-ray edge singularities, to interacting one-dimensional systems in order to include band curvature effects and study edge singularities at arbitrary momentum. We point out that spin chains with uniform Dzyaloshinskii-Moriya interactions provide an opportunity to test these theories since these interactions may be exactly eliminated by a gauge transformation that shifts the momentum. However, this requires an extension of these x-ray edge methods to the transverse spectral function of the XXZ spin chain in a magnetic field. In chapter 3, by considering the Hubbard model in the weak coupling limit, U << t, for bearded as well as zigzag edges, we argue for existence of magnetic edges. We first present an argument based on Lieb's theorem. Then, projecting the Hubbard interactions onto the flat edge band, we prove that the resulting one-dimensional model has a fully polarized ferromagnetic ground state. We also study excitons and the effects of second neighbor hopping as well as a potential energy term acting on the edge only, proposing a simple and possibly exact phase diagram with the magnetic moment varying smoothly to zero. Finally, we consider corrections of second order in U, arising from integrating out the gapless bulk Dirac excitations.
Using many-body configuration interaction techniques, we show that Wigner crystallization occurs at the zigzag edges of graphene at surprisingly high electronic densities up to $0.8\phantom{\rule{0.28em}{0ex}}{\text{nm}}^{\ensuremath{-}1}$. In contrast with one-dimensional electron gas, the flatband structure of the edge states makes the system interaction dominated, facilitating electronic localization. The resulting Wigner crystal manifests itself in pair-correlation functions, and evolves smoothly as the edge electron density is lowered. We also show that the crystallization affects the magnetization of the edges. While the edges are fully polarized when the system is charge neutral (i.e., high density), above the critical density, the spin-spin correlations between neighboring electrons go through a smooth transition from antiferromagnetic to magnetic coupling as the electronic density is lowered.
In this article, we investigate how various parameters such as the nanoribbon length, temperature, external magnetic field, and Coulomb interactions affect fundamental quantum correlations in zigzag graphene nanoribbons. Using an effective Heisenberg model derived from the Hubbard Hamiltonian, we analyze three essential quantifiers: thermal entanglement, correlated quantum coherence, and local quantum uncertainty. Our results reveal that increasing the ribbon length leads to an exponential reduction of the exchange interaction between edge‐localized electronic states, which causes a gradual decrease of thermal entanglement. Both temperature and Coulomb repulsion significantly reduce the concurrence, while quantum coherence and local quantum uncertainty exhibit greater robustness, maintaining nonclassical correlations even at elevated temperatures. Furthermore, the application of an external magnetic field strongly influences these quantum correlations and enhances their sensitivity to thermal and geometric effects. These findings provide a comprehensive understanding of how structural and environmental parameters govern quantum correlations in graphene‐based nanostructures, offering valuable insights for the design of stable platforms for quantum information processing and spintronic applications.