Electronic structure of turbostratic graphene

We explore the rotational degree of freedom between graphene layers via the simple prototype of the graphene twist bilayer, i.e., two layers rotated by some angle $\theta$. It is shown that, due to the weak interaction between graphene layers, many features of this system can be understood by interference conditions between the quantum states of the two layers, mathematically expressed as Diophantine problems. Based on this general analysis we demonstrate that while the Dirac cones from each layer are always effectively degenerate, the Fermi velocity $v_F$ of the Dirac cones decreases as $\theta\to 0^\circ$; the form we derive for $v_F(\theta)$ agrees with that found via a continuum approximation in Phys. Rev. Lett., 99:256802, 2007. From tight binding calculations for structures with $1.47^\circ \le \theta < 30^\circ$ we find agreement with this formula for $\theta \gtrsim 5^\circ$. In contrast, for $\theta \lesssim 5^\circ$ this formula breaks down and the Dirac bands become strongly warped as the limit $\theta \to 0$ is approached. For an ideal system of twisted layers the limit as $\theta\to0^\circ$ is singular as for $\theta > 0$ the Dirac point is fourfold degenerate, while at $\theta=0$ one has the twofold degeneracy of the $AB$ stacked bilayer. Interestingly, in this limit the electronic properties are in an essential way determined \emph{globally}, in contrast to the 'nearsightedness' [W. Kohn. Phys. Rev. Lett., 76:3168, 1996.] of electronic structure generally found in condensed matter.Comment: Article as to be published in Phys. Rev B. Main changes: K-point mapping tables fixed, several changes to presentation

Quantum interference at the twist boundary in graphene

We explore the consequences of a rotation between graphene layers for the electronic spectrum. We derive the commensuration condition in real space and show that the interlayer electronic coupling is governed by an equivalent commensuration in reciprocal space. The larger the commensuration cell, the weaker the interlayer coupling, with exact decoupling for incommensurate rotations and in the θ → 0 limit. Furthermore, from first-principles calculations we determine that even for the smallest possible commensuration cell the decoupling is effectively perfect, and thus graphene layers will be seen to decouple for all rotation angles

Localized Excitons and Breaking of Chemical Bonds at III-V (110) Surfaces

Electron-hole excitations in the surface bands of GaAs(110) are analyzed using constrained density-functional theory calculations. The results show that Frenkel-type autolocalized excitons are formed. The excitons induce a local surface unrelaxation which results in a strong exciton-exciton attraction and makes complexes of two or three electron-hole pairs more favorable than separate excitons. In such microscopic exciton &quot;droplets&quot; the electron density is mainly concentrated in the dangling orbital of a surface Ga atom whereas the holes are distributed over the bonds of this atom to its As neighbors thus weakening the bonding to the substrate. This finding suggests the microscopic mechanism of a laser-induced emission of neutral Ga atoms from GaAs and GaP (110) surfaces.Comment: submitted to PRL, 10 pages, 4 figures available upon request from: [email protected]

Shockley model description of surface states in topological insulators

We show that the surface states in topological insulators can be understood based on a well-known Shockley model, a one-dimensional tight-binding model with two atoms per elementary cell, connected via alternating tunneling amplitudes. We generalize the one-dimensional model to the three-dimensional case corresponding to the sequence of layers connected via the amplitudes, which depend on the in-plane momentum p = (p_x,p_y). The Hamiltonian of the model is described a (2 x 2) Hamiltonian with the off-diagonal element t(k,p) depending also on the out-of-plane momentum k. We show that the complex function t(k,p) defines the properties of the surface states. The surface states exist for the in-plane momenta p, where the winding number of the function t(k,p) is non-zero as k is changed from 0 to 2pi. The sign of the winding number defines the sublattice on which the surface states are localized. The equation t(k,p)=0 defines a vortex line in the three-dimensional momentum space. The projection of the vortex line on the two-dimensional momentum p space encircles the domain where the surface states exist. We illustrate how our approach works for a well-known TI model on a diamond lattice. We find that different configurations of the vortex lines are responsible for the "weak" and "strong" topological insulator phases. The phase transition occurs when the vortex lines reconnect from spiral to circular form. We discuss the Shockley model description of Bi_2Se_3 and the applicability of the continuous approximation for the description of the topological edge states. We conclude that the tight-binding model gives a better description of the surface states.Comment: 18 pages, 17 figures; version 3: Sections I-IV revised, Section VII added, Refs. [33]-[35] added; Corresponds to the published versio

There are No Unfilled Shells in Hartree-Fock Theory

Hartree-Fock theory is supposed to yield a picture of atomic shells which may or may not be filled according to the atom's position in the periodic table. We prove that shells are always completely filled in an exact Hartree-Fock calculation. Our theorem generalizes to any system having a two-body interaction that, like the Coulomb potential, is repulsive.Comment: 5 pages, VBEHLMLJPS--16/July/9