Related papers: Lattice density-functional theory on graphene
We calculate, within a self-consistent Hartree-Fock approximation, the local density of states for different electron crystals in graphene subject to a strong magnetic field. We investigate both the Wigner crystal and bubble crystals with…
We study the Hubbard model with time-reversal invariant flux and spin-orbit coupling and position-dependent onsite energies on the kagome lattice, using numerical and analytical methods. In particular, we perform calculations using real…
While metamaterials are often desirable for near-field functions, such as perfect lensing, or cloaking, they are often quantified by their response to plane waves from the far field. Here, we present a theoretical analysis of the local…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
Many electromagnetic properties of graphene can be described by the Hubbard model on a honeycomb lattice. However, this system suffers strongly from the sign problem if a chemical potential is included. Tensor network methods are not…
We suggest a simple approach to calculate the local density of states that effectively applies to any structure created by an axially symmetric potential on a continuous graphene sheet such as circular graphene quantum dots or rings.…
The electronic properties of moir\'e heterostructures depend sensitively on the relative orientation between layers of the stack. For example, near-magic-angle twisted bilayer graphene (TBG) commonly shows superconductivity, yet a TBG…
We present the extension of Rosenfeld's fundamental measure theory to lattice models by constructing a density functional for d-dimensional mixtures of parallel hard hypercubes on a simple hypercubic lattice. The one-dimensional case is…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
We review calculations and measurements of the phonon-dispersion relation of graphite. First-principles calculations using density-functional theory are generally in good agreement with the experimental data since the long-range character…
Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the…
The paper discusses the influence of the external in-plane electric and magnetic field on the ground state spin phase diagram of selected monolayer graphene nanostructures. The calculations are performed for triangular graphene nanoflakes…
We propose that constructing a molecule super-lattice on a superconducting ultrathin film is a promising way to manipulate superconductivity in experiment. We theoretically study superconductivity in a molecule graphene system, which is…
Ordered graphene has been extensively studied. In this paper we undertake a first density functional study of it topologically disordered analogues of graphene, in the form of a random network, consisting predominantly of hexagonal rings,…
The properties of a dilute electron gas, coupled to the lattice degrees of freedom, are studied and compared with the properties of an electron gas at half-filling, where spinless fermions with two orbitals per lattice site are considered.…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
Stacking mismatches in hexagonal boron nitride (h-BN) nanostructures affect their photonic, mechanical, and thermal properties. To access information about the stacked configuration of layered ensembles, highly sophisticated techniques like…
By shifting the reference system for the local-density approximation (LDA) from the electron gas to other model systems one obtains a new class of density functionals, which by design account for the correlations present in the chosen…
We study the phase diagram of the fermionic Hubbard model on the hexagonal lattice in the space of on-site and nearest neighbor couplings with Hybrid-Monte-Carlo simulations. With pure on-site repulsion this allows to determine the critical…
A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a…