Triplet excitations in graphene-based systems

In this article we investigate the excitations in a single graphene layer and in a single-walled carbon nanotube, i.e. the spectrum of magnetic excitations is calculated. In the absence of interactions in these systems there is a unique gap in the electron-hole continuum. We show that in the presence of Coulomb correlations new states, magnons, appear in this forbidden region. Coulomb interaction is examined in the context of Pariser-Parr-Pople (PPP) model which takes into account long range nature of interaction. The energy of new bound states depends on the strength of Coulomb forces. The calculations are performed for arbitrary electron-hole ($e-h$) momentum $\textbf{q}$ what allows to find the magnons dispersion law $\varepsilon(\textbf{q})$, effective mass $m^*$ and velocity $v_{gr}$. Finally, we determine the critical values of system parameters when this type of excitations can exist.Comment: 7 pages, 7 figure

Laser-like vibrational instability in rectifying molecular conductors

We study the damping of molecular vibrations due to electron-hole pair excitations in donor-acceptor(D-A) type molecular rectifiers. At finite voltage additional non-equilibrium electron-hole pair excitations involving both electrodes become possible, and contribute to the stimulated emission and absorption of phonons. We point out a generic mechanism for D-A molecules, where the stimulated emission can dominate beyond a certain voltage due to inverted position of the D and A quantum resonances. This leads to current-driven amplification (negative damping) of the phonons similar to laser-action. We investigate the effect in realistic molecular rectifier structures using first principles calculations.Comment: 4 pages, 4 figure

Semi-classical generalized Langevin equation for equilibrium and nonequilibrium molecular dynamics simulation

Molecular dynamics (MD) simulation based on Langevin equation has been widely used in the study of structural, thermal properties of matters in difference phases. Normally, the atomic dynamics are described by classical equations of motion and the effect of the environment is taken into account through the fluctuating and frictional forces. Generally, the nuclear quantum effects and their coupling to other degrees of freedom are difficult to include in an efficient way. This could be a serious limitation on its application to the study of dynamical properties of materials made from light elements, in the presence of external driving electrical or thermal fields. One example of such system is single molecular dynamics on metal surface, an important system that has received intense study in surface science. In this review, we summarize recent effort in extending the Langevin MD to include nuclear quantum effect and their coupling to flowing electrical current. We discuss its applications in the study of adsorbate dynamics on metal surface, current-induced dynamics in molecular junctions, and quantum thermal transport between different reservoirs.Comment: 23 pages, 16 figur

Interaction-induced negative differential resistance in asymmetric molecular junctions

Combining insights from quantum chemistry calculations with master equations, we discuss a mechanism for negative differential resistance (NDR) in molecular junctions, operated in the regime of weak tunnel coupling. The NDR originates from an interplay of orbital spatial asymmetry and strong electron-electron interaction, which causes the molecule to become trapped in a non-conducting state above a voltage threshold. We show how the desired asymmetry can be selectively introduced in individual orbitals in e.g., OPE-type molecules by functionalization with a suitable side group, which is in linear conjugation to one end of the molecule and cross-conjugated to the other end.Comment: 8 page

Current-induced forces and hot-spots in biased nano-junctions

We investigate theoretically the interplay of current-induced forces (CIF), Joule heating, and heat transport inside a current-carrying nano-conductor. We find that the CIF, due to the electron-phonon coherence, can control the spatial heat dissipation in the conductor. This yields a significant asymmetric concentration of excess heating (hot-spot) even for a symmetric conductor. When coupled to the electrode phonons, CIF drive different phonon heat flux into the two electrodes. First-principles calculations on realistic biased nano-junctions illustrate the importance of the effect.Comment: Phys. Rev. Lett. accepted versio

Magnetic field-induced soft mode in spin-gapped high-Tc superconductors

We present an explanation of the dynamical in-gap spin mode in LSCO induced by an applied magnetic field H as recently observed by J. Chang et al. Our model consists of a phenomenological spin-only Hamiltonian, and the softening of the spin mode is caused by vortex pinning of dynamical stripe fluctuations which we model by a local ordering of the exchange interactions. The spin gap vanishes experimentally around H=7T which in our scenario corresponds to the field required for overlapping vortex regions.Comment: 4 pages, 3 fig