Exchange parameters from approximate self-interaction correction scheme

The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation functionals. ASIC total energy calculations are mapped onto an Heisenberg pair-wise interaction and the exchange constants J are compared to those obtained with other methods. In general the ASIC scheme drastically improves the bandstructure, which for almost all the cases investigated resemble closely available photo-emission data. In contrast the results for the exchange parameters are less satisfactory. Although ASIC performs reasonably well for systems where the magnetism originates from half-filled bands, it suffers from similar problems than those of LDA for other situations. In particular the exchange constants are still overestimated. This reflects a subtle interplay between exchange and correlation energy, not captured by the ASIC.Comment: 10 page

Sensory organ like response determines the magnetism of zigzag-edged honeycomb nanoribbons

We present an analytical theory for the magnetic phase diagram for zigzag edge terminated honeycomb nanoribbons described by a Hubbard model with an interaction parameter U . We show that the edge magnetic moment varies as ln U and uncover its dependence on the width W of the ribbon. The physics of this owes its origin to the sensory organ like response of the nanoribbons, demonstrating that considerations beyond the usual Stoner-Landau theory are necessary to understand the magnetism of these systems. A first order magnetic transition from an anti-parallel orientation of the moments on opposite edges to a parallel orientation occurs upon doping with holes or electrons. The critical doping for this transition is shown to depend inversely on the width of the ribbon. Using variational Monte-Carlo calculations, we show that magnetism is robust to fluctuations. Additionally, we show that the magnetic phase diagram is generic to zigzag edge terminated nanostructures such as nanodots. Furthermore, we perform first principles modeling to show how such magnetic transitions can be realized in substituted graphene nanoribbons.Comment: 5 pages, 5 figure

Anisotropic superexchange of a 90 degree Cu-O-Cu bond

The magnetic anisotropy af a rectangular Cu-O-Cu bond is investigated in second order of the spin-orbit interaction. Such a bond is characteristic for cuprates having edge sharing CuO_2 chains, and exists also in the Cu_3O_4 plane or in ladder compounds. For a ferromagnetic coupling between the copper spins an easy axis is found perpendicular to the copper oxygen plaquettes in agreement with the experimental spin structure of Li_2CuO_2. In addition, a pseudo-dipolar interaction is derived. Its estimation in the case of the Cu_3O_4 plane (which is present for instance in Ba_2Cu_3O_4Cl_2 or Sr_2Cu_3O_4Cl_2) gives a value which is however two orders of magnitude smaller than the usual dipole-dipole interaction.Comment: 6 pages, 2 figures, improved referenc

Partial Disorder in the Periodic Anderson Model on a Triangular Lattice

We report our theoretical results on the emergence of a partially-disordered state at zero temperature and its detailed nature in the periodic Anderson model on a triangular lattice at half filling. The partially-disordered state is characterized by coexistence of a collinear antiferromagnetic order on an unfrustrated honeycomb subnetwork and nonmagnetic state at the remaining sites. This state appears with opening a charge gap between a noncollinear antiferromagnetic metal and Kondo insulator while changing the hybridization and Coulomb repulsion. We also find a characteristic crossover in the low-energy excitation spectrum as a result of coexistence of magnetic order and nonmagnetic sites. The result demonstrates that the partially-disordered state is observed distinctly even in the absence of spin anisotropy, in marked contrast to the partial Kondo screening state found in the previous study for the Kondo lattice model.Comment: 4 pages, 4 figures, accepted for publication in J. Phys. Soc. Jp

Approximate locality for quantum systems on graphs

In this Letter we make progress on a longstanding open problem of Aaronson and Ambainis [Theory of Computing 1, 47 (2005)]: we show that if A is the adjacency matrix of a sufficiently sparse low-dimensional graph then the unitary operator e^{itA} can be approximated by a unitary operator U(t) whose sparsity pattern is exactly that of a low-dimensional graph which gets more dense as |t| increases. Secondly, we show that if U is a sparse unitary operator with a gap \Delta in its spectrum, then there exists an approximate logarithm H of U which is also sparse. The sparsity pattern of H gets more dense as 1/\Delta increases. These two results can be interpreted as a way to convert between local continuous-time and local discrete-time processes. As an example we show that the discrete-time coined quantum walk can be realised as an approximately local continuous-time quantum walk. Finally, we use our construction to provide a definition for a fractional quantum fourier transform.Comment: 5 pages, 2 figures, corrected typ

Non-collinear coupling between magnetic adatoms in carbon nanotubes

The long range character of the exchange coupling between localized magnetic moments indirectly mediated by the conduction electrons of metallic hosts often plays a significant role in determining the magnetic order of low-dimensional structures. In addition to this indirect coupling, here we show that the direct exchange interaction that arises when the moments are not too far apart may induce a non-collinear magnetic order that cannot be characterized by a Heisenberg-like interaction between the magnetic moments. We argue that this effect can be manipulated to control the magnetization alignment of magnetic dimers adsorbed to the walls of carbon nanotubes.Comment: 13 pages, 5 figures, submitted to PR

Quantum Fluctuations and Excitations in Antiferromagnetic Quasicrystals

We study the effects of quantum fluctuations and the excitation spectrum for the antiferromagnetic Heisenberg model on a two-dimensional quasicrystal, by numerically solving linear spin-wave theory on finite approximants of the octagonal tiling. Previous quantum Monte Carlo results for the distribution of local staggered magnetic moments and the static spin structure factor are reproduced well within this approximate scheme. Furthermore, the magnetic excitation spectrum consists of magnon-like low-energy modes, as well as dispersionless high-energy states of multifractal nature. The dynamical spin structure factor, accessible to inelastic neutron scattering, exhibits linear-soft modes at low energies, self-similar structures with bifurcations emerging at intermediate energies, and flat bands in high-energy regions. We find that the distribution of local staggered moments stemming from the inhomogeneity of the quasiperiodic structure leads to a characteristic energy spread in the local dynamical spin susceptibility, implying distinct nuclear magnetic resonance spectra, specific for different local environments.Comment: RevTex, 12 pages with 15 figure

Electrical control of spin dynamics in finite one-dimensional systems

We investigate the possibility of the electrical control of spin transfer in monoatomic chains incorporating spin-impurities. Our theoretical framework is the mixed quantum-classical (Ehrenfest) description of the spin dynamics, in the spirit of the s-d-model, where the itinerant electrons are described by a tight-binding model while localized spins are treated classically. Our main focus is on the dynamical exchange interaction between two well-separated spins. This can be quantified by the transfer of excitations in the form of transverse spin oscillations. We systematically study the effect of an electrostatic gate bias V_g on the interconnecting channel and we map out the long-range dynamical spin transfer as a function of V_g. We identify regions of V_g giving rise to significant amplification of the spin transmission at low frequencies and relate this to the electronic structure of the channel.Comment: 9 pages, 11 figure

A new approach to quantum backflow

We derive some rigorous results concerning the backflow operator introduced by Bracken and Melloy. We show that it is linear bounded, self adjoint, and not compact. Thus the question is underlined whether the backflow constant is an eigenvalue of the backflow operator. From the position representation of the backflow operator we obtain a more efficient method to determine the backflow constant. Finally, detailed position probability flow properties of a numerical approximation to the (perhaps improper) wave function of maximal backflow are displayed.Comment: 12 pages, 8 figure

Where is the spectral weight in magnetic neutron scattering in the cuprates?

We present estimates in the Hubbard and Heisenberg models for the spectral weight in magnetic neutron scattering experiments on the cuprates. With the aid of spin-wave theory and the time dependent Gutzwiller approximation we discuss how the spectral weight is distributed among the different channels and between high and low energies. In addition to the well known total moment sum rule we discuss sum rules for each component of the dynamical structure factor tensor which are peculiar for spin 1/2 systems. The various factors that reduce the spectral weight at the relevant energies are singled out and analyzed like: shielding factors, weight at electronic energies, multimagnon process etc. Although about 10% ~ 15% of the naively expected weight is detected in experiments after consideration of these factors the missing weight is within the experimental uncertainties. A large fraction of the spectral weight is hard to detect with present experimental conditions.Comment: 16 pages, 13 figures, submitted to PR