Electronic and spin states at edges of finite p-orbital helical atomic chain.

In connection to the chiral-induced spin selectivity effect, we theoretically analyze the electronic and spin states of edges of a finite p-orbital helical atomic chain with the intra-atomic spin-orbit interaction. This model can host the spin-filtering state in which two up-spins propagate in one direction and two down-spins propagate in the opposite direction without breaking the time-reversal symmetry (TRS). The enhancement of charge modulations concentrated at the edges due to the evanescent states is induced, although the spin density is absent because of the TRS. A Zeeman field at an edge of the atomic chain, which breaks the TRS, yields a finite spin polarization, whose direction depends on the chirality of the molecule. The chirality change induces a reasonable amount of the energy difference, which may provide an insight into the enantioselective adsorption of chiral molecules on the ferromagnetic surface.

Edge Reconstruction of a Time-Reversal Invariant Insulator: Compressible-Incompressible Stripes.

Two-dimensional (2D) topological electronic insulators are known to give rise to gapless edge modes, which underlie low energy dynamics, including electrical and thermal transport. This has been thoroughly investigated in the context of quantum Hall phases, and time-reversal invariant topological insulators. Here we study the edge of a 2D, topologically trivial insulating phase, as a function of the strength of the electronic interactions and the steepness of the confining potential. For sufficiently smooth confining potentials, alternating compressible and incompressible stripes appear at the edge. Our findings signal the emergence of gapless edge modes which may give rise to finite conductance at the edge. This would suggest a novel scenario of a nontopological metal-insulator transition in clean 2D systems. The incompressible stripes appear at commensurate fillings and may exhibit broken translational invariance along the edge in the form of charge density wave ordering. These are separated by structureless compressible stripes.

Theory of Chirality Induced Spin Selectivity: Progress and Challenges.

A critical overview of the theory of the chirality-induced spin selectivity (CISS) effect, that is, phenomena in which the chirality of molecular species imparts significant spin selectivity to various electron processes, is provided. Based on discussions in a recently held workshop, and further work published since, the status of CISS effects-in electron transmission, electron transport, and chemical reactions-is reviewed. For each, a detailed discussion of the state-of-the-art in theoretical understanding is provided and remaining challenges and research opportunities are identified.

Effect of phonons on the ac conductance of molecular junctions.

We theoretically examine the effect of a single phonon mode on the structure of the frequency dependence of the ac conductance of molecular junctions, in the linear response regime. The conductance is enhanced (suppressed) by the electron-phonon interaction when the chemical potential is below (above) the energy of the electronic state on the molecule.PACS numbers: 71.38.-k, 73.21.La, 73.23.-b.

Discrete versus continuous wires on quantum networks.

Mesoscopic systems and large molecules are often modeled by graphs of one-dimensional wires connected at vertices. In this paper, we discuss the solutions of the Schrödinger equation on such graphs, which have been named "quantum networks". Such solutions are needed for finding the energy spectrum of single electrons on such finite systems or for finding the transmission of electrons between leads which connect such systems to reservoirs. Specifically, we compare two common approaches. In the "continuum" approach, one solves the one-dimensional Schrödinger equation on each continuous wire and then uses the Neumann-Kirchoff-de Gennes matching conditions at the vertices. Alternatively, one replaces each wire by a finite number of "atoms" and then uses the tight binding model for the solution. Here, we show that these approaches cannot generally give the same results, except for special energies, unless the lattice constant of the tight binding model tends to zero. Even in the limit of the vanishing lattice constant, the two approaches coincide only if the tight binding parameters obey very special relations. The different consequences of the two approaches are then demonstrated via the example of a T-shaped scatterer.

Order parameters and phase diagram of multiferroic RMn2O5.

The generic magnetic phase diagram of multiferroic RMn2O5 (with R=Y, Ho, Tb, Er, Tm), which allows different sequences of ordered magnetic structures for different R's and different control parameters, is described using order parameters which explicitly incorporate the magnetic symmetry. A phenomenological magnetoelectric coupling is used to explain why some of these magnetic phases are also ferroelectric. Several new experiments, which can test this theory, are proposed.

Number of spanning clusters at the high-dimensional percolation thresholds.

A scaling theory is used to derive the dependence of the average number k of spanning clusters at threshold on the lattice size L. This number should become independent of L for dimensions d<6 and vary as ln L at d=6 . The predictions for d>6 depend on the boundary conditions, and the results there may vary between L(d-6) and L0. While simulations in six dimensions are consistent with this prediction [after including corrections of order ln(ln L)], in five dimensions the average number of spanning clusters still increases as ln L even up to L=201 . However, the histogram P(k) of the spanning cluster multiplicity does scale as a function of kX(L), with X(L) =1+const/L, indicating that for sufficiently large L the average k will approach a finite value: a fit of the five-dimensional multiplicity data with a constant plus a simple linear correction to scaling reproduces the data very well. Numerical simulations for d>6 and for d=4 are also presented.

Unusual symmetries in the Kugel-Khomskii Hamiltonian.

The Kugel-Khomskii Hamiltonian for cubic titanates describes spin and orbital superexchange interactions between d(1) ions having threefold degenerate t(2g) orbitals. Since orbitals do not couple along "inactive" axes, perpendicular to the orbital planes, the total number of electrons in |alpha> orbitals in any such plane and the corresponding total spin are both conserved. A Mermin-Wagner construction shows that there is no long-range spin ordering at nonzero temperatures. Inclusion of spin-orbit coupling allows such ordering, but even then the excitation spectrum is gapless due to a continuous symmetry. Thus, the observed order and gap require more symmetry breaking terms.

Measuring the transmission phase of a quantum dot in a closed interferometer.

The electron transmission through a closed Aharonov-Bohm mesoscopic solid-state interferometer, with a quantum dot (QD) on one of the paths, is calculated exactly for a simple model. Although the conductance is an even function of the magnetic flux (due to Onsager's relations), in many cases one can use the measured conductance to extract both the amplitude and the phase of the "intrinsic" transmission amplitude t(D)=-i|t(D)|e(ialpha(D)) through the "bare" QD. We also propose to compare this indirect measurement with the (hitherto untested) direct relation sin((2)(alpha(D)) identical with |t(D)|(2)/max((|t(D)|(2)).

Angular gaps in radial diffusion-limited aggregation: two fractal dimensions and nontransient deviations from linear self-similarity.

When suitably rescaled, the distribution of the angular gaps between branches of off-lattice radial diffusion-limited aggregation is shown to approach a size-independent limit. The power-law expected from an asymptotic fractal dimension D = 1.71 arises only for very small angular gaps, which occur only for clusters significantly larger than M = 10(6) particles. Intermediate size gaps exhibit an effective dimension around 1.67, even for M--> infinity. They dominate the distribution for clusters with M<10(6). The largest gap approaches a finite limit extremely slowly, with a correction of order M(-0.17).