Magnetic response of carbon nanotubes from ab initio calculations

We present {\it ab initio} calculations of the magnetic susceptibility and of the $^{13}$C chemical shift for carbon nanotubes, both isolated and in bundles. These calculations are performed using the recently proposed gauge-including projector augmented-wave approach for the calculation of magnetic response in periodic insulating systems. We have focused on the semiconducting zigzag nanotubes with diameters ranging from 0.6 to 1.6 nm. Both the susceptibility and the isotropic shift exhibit a dependence with the diameter (D) and the chirality of the tube (although this dependence is stronger for the susceptibility). The isotropic shift behaves asymptotically as $\alpha/D + 116.0$, where $\alpha$ is a different constant for each family of nanotubes. For a tube diameter of around 1.2 nm, a value normally found in experimental samples, our results are in excellent agreement with experiments. Moreover, we calculated the chemical shift of a double-wall tube. We found a diamagnetic shift of the isotropic lines corresponding to the atoms of the inner tube due to the effect of the outer tube. This shift is in good agreement with recent experiments, and can be easily explained by demagnetizing currents circulating the outer tube.Comment: 7 pages, 4 figure

Star product and the general Leigh-Strassler deformation

We extend the definition of the star product introduced by Lunin and Maldacena to study marginal deformations of N=4 SYM. The essential difference from the latter is that instead of considering U(1)xU(1) non-R-symmetry, with charges in a corresponding diagonal matrix, we consider two Z_3-symmetries followed by an SU(3) transformation, with resulting off-diagonal elements. From this procedure we obtain a more general Leigh-Strassler deformation, including cubic terms with the same index, for specific values of the coupling constants. We argue that the conformal property of N=4 SYM is preserved, in both beta- (one-parameter) and gamma_{i}-deformed (three-parameters) theories, since the deformation for each amplitude can be extracted in a prefactor. We also conclude that the obtained amplitudes should follow the iterative structure of MHV amplitudes found by Bern, Dixon and Smirnov.Comment: 21 pages, no figures, JHEP3, v2: references added, v3: appendix A added, v4: clarification in section 3.

Nonlocal pseudopotentials and magnetic fields

We show how to describe the coupling of electrons to non-uniform magnetic fields in the framework of the widely used norm-conserving pseudopotential appro ximation for electronic structure calculations. Our derivation applies to magnetic fields that are smooth on the scale of the core region. The method is validated by application to the calculation of the magnetic susceptibility of molecules. Our results are compared with high quality all electron quantum chemical results, and another recently proposed formalism.Comment: 4 pages, submitted to Physical Review Letter

Superspace calculation of the four-loop spectrum in N=6 supersymmetric Chern-Simons theories

Using N=2 superspace techniques we compute the four-loop spectrum of single trace operators in the SU(2) x SU(2) sector of ABJM and ABJ supersymmetric Chern-Simons theories. Our computation yields a four-loop contribution to the function h^2(\lambda) (and its ABJ generalization) in the magnon dispersion relation which has fixed maximum transcendentality and coincides with the findings in components given in the revised versions of arXiv:0908.2463 and arXiv:0912.3460. We also discuss possible scenarios for an all-loop function h^2(\lambda) that interpolates between weak and strong couplings.Comment: LaTeX, feynmp, 34 pages; v2: typos corrected, formulations improved, references adde

Anharmonic phonon spectra of PbTe and SnTe in the self-consistent harmonic approximation

At room temperature, PbTe and SnTe are efficient thermoelectrics with a cubic structure. At low temperature, SnTe undergoes a ferroelectric transition with a critical temperature strongly dependent on the hole concentration, while PbTe is an incipient ferroelectric. By using the stochastic self-consistent harmonic approximation, we investigate the anharmonic phonon spectra and the occurrence of a ferroelectric transition in both systems. We find that vibrational spectra strongly depends on the approximation used for the exchange-correlation kernel in density functional theory. If gradient corrections and the theoretical volume are employed, then the calculation of the free energy Hessian leads to phonon spectra in good agreement with experimental data for both systems. In PbTe, we reproduce the transverse optical mode phonon satellite detected in inelastic neutron scattering and the crossing between the transverse optical and the longitudinal acoustic modes along the $\Gamma$X direction. In the case of SnTe, we describe the occurrence of a ferroelectric transition from the high temperature Fm$\overline{3}$m structure to the low temperature R3m one.Comment: 12 pages, 15 Picture

Kohn Anomalies and Electron-Phonon Interaction in Graphite

We demonstrate that graphite phonon dispersions have two Kohn anomalies at the Gamma-E_2g and K-A'1 modes. The anomalies are revealed by two sharp kinks. By an exact analytic derivation, we show that the slope of these kinks is proportional to the square of the electron-phonon coupling (EPC). Thus, we can directly measure the EPC from the experimental dispersions. The Gamma-E_2g and K-A'1 EPCs are particularly large, whilst they are negligible for all the other modes at Gamma and K.Comment: 4 pages, 2 figure