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

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

Electron-phonon coupling and phonon self-energy in MgB2_2: do we really understand MgB2_2 Raman spectra ?

We consider a model Hamiltonian fitted on the ab-initio band structure to describe the electron-phonon coupling between the electronic $\sigma-$bands and the phonon E$_{2g}$ mode in MgB$_2$. The model allows for analytical calculations and numerical treatments using very large k-point grids. We calculate the phonon self-energy of the E$_{2g}$ mode along two high symmetry directions in the Brillouin zone. We demonstrate that the contribution of the $\sigma$ bands to the Raman linewidth of the E$_{2g}$ mode via the electron-phonon coupling is zero. As a consequence the large resonance seen in Raman experiments cannot be interpreted as originated from the $E_{2g}$ mode at $\Gamma$. We examine in details the effects of Fermi surface singularities in the phonon spectrum and linewidth and we determine the magnitude of finite temperature effects in the the phonon self-energy. From our findings we suggest several possible effects which might be responsible for the MgB$_2$ Raman spectra.Comment: 10 pages, 9 figure

Ab-initio theory of NMR chemical shifts in solids and liquids

We present a theory for the ab-initio computation of NMR chemical shifts (sigma) in condensed matter systems, using periodic boundary conditions. Our approach can be applied to periodic systems such as crystals, surfaces, or polymers and, with a super-cell technique, to non-periodic systems such as amorphous materials, liquids, or solids with defects. We have computed the hydrogen sigma for a set of free molecules, for an ionic crystal, LiH, and for a H-bonded crystal, HF, using density functional theory in the local density approximation. The results are in excellent agreement with experimental data.Comment: to appear in Physical Review Letter

Electron-phonon coupling and electron self-energy in electron-doped graphene: calculation of angular resolved photoemission spectra

We obtain analytical expressions for the electron self-energy and the electron-phonon coupling in electron-doped graphene using electron-phonon matrix elements extracted from density functional theory simulations. From the electron self-energies we calculate angle resolved photoemission spectra. We demonstrate that the measured kink at $\approx -0.2$ eV from the Fermi level is actually composed of two features, one at $\approx -0.195$ eV due to the twofold degenerate E$_{2g}$ mode, and a second one at $\approx -0.16$ eV due to the A$_{1}^{'}$ mode. The electron-phonon coupling extracted from the kink observed in ARPES experiments is roughly a factor of 5.5 larger than the calculated one. This disagreement can only be partially reconciled by the inclusion of resolution effects. Indeed we show that a finite resolution increases the apparent electron-phonon coupling by underestimating the renormalization of the electron velocity at energies larger than the kinks positions. The discrepancy between theory and experiments is thus reduced to a factor of $\approx$ 2.2. From the linewidth of the calculated ARPES spectra we obtain the electron relaxation time. A comparison with available experimental data in graphene shows that the electron relaxation time detected in ARPES is almost two orders of magnitudes smaller than what measured by other experimental techniques.Comment: 9 pages, 7 figures, see also Matteo Calandra and Francesco Mauri, arXiv:0707.149

Total energy global optimizations using non orthogonal localized orbitals

An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground state energy, without being trapped at local minima. The present approach overcomes the multiple minima problem present within the original formulation of orbital based $O(N)$ methods; it therefore makes it possible to perform $O(N)$ calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wavefunctions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems and clusters are presented and discussed.Comment: 24 pages, RevTex file, 5 figures available upon reques

Spin torque, tunnel-current spin polarization and magnetoresistance in MgO magnetic tunnel junctions

We examine the spin torque (ST) response of magnetic tunnel junctions (MTJs) with ultra-thin MgO tunnel barrier layers to investigate the relationship between the spin-transfer torque and the tunnel magnetoresistance (TMR) under finite bias. We find that the spin torque per unit current exerted on the free layer decreases by less than 10% over a bias range where the TMR decreases by over 40%. We examine the implications of this result for various spin-polarized tunneling models and find that it is consistent with magnetic-state-dependent effective tunnel decay lengths.Comment: 4 pages, 3 figure

Evaluating space measures in P systems

P systems with active membranes are a variant of P systems where membranes can be created by division of existing membranes, thus creating an exponential amount of resources in a polynomial number of steps. Time and space complexity classes for active membrane systems have been introduced, to characterize classes of problems that can be solved by different membrane systems making use of different resources. In particular, space complexity classes introduced initially considered a hypothetical real implementation by means of biochemical materials, assuming that every single object or membrane requires some constant physical space (corresponding to unary notation). A different approach considered implementation of P systems in silico, allowing to store the multiplicity of each object in each membrane using binary numbers. In both cases, the elements contributing to the definition of the space required by a system (namely, the total number of membranes, the total number of objects, the types of different membranes, and the types of different objects) was considered as a whole. In this paper, we consider a different definition for space complexity classes in the framework of P systems, where each of the previous elements is considered independently. We review the principal results related to the solution of different computationally hard problems presented in the literature, highlighting the requirement of every single resource in each solution. A discussion concerning possible alternative solutions requiring different resources is presented

Toxicity of oxaliplatin rechallenge in metastatic colorectal cancer.

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