Electron Transport and Hot Phonons in Carbon Nanotubes

We demonstrate the key role of phonon occupation in limiting the high-field ballistic transport in metallic carbon nanotubes. In particular, we provide a simple analytic formula for the electron transport scattering length, that we validate by accurate first principles calculations on (6,6) and (11,11) nanotubes. The comparison of our results with the scattering lengths fitted from experimental I-V curves indicates the presence of a non-equilibrium optical phonon heating induced by electron transport. We predict an effective temperature for optical phonons of thousands Kelvin.Comment: 4 pages, 1 figur

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

Phonon Linewidths and Electron Phonon Coupling in Nanotubes

We prove that Electron-phonon coupling (EPC) is the major source of broadening for the Raman G and G- peaks in graphite and metallic nanotubes. This allows us to directly measure the optical-phonon EPCs from the G and G- linewidths. The experimental EPCs compare extremely well with those from density functional theory. We show that the EPC explains the difference in the Raman spectra of metallic and semiconducting nanotubes and their dependence on tube diameter. We dismiss the common assignment of the G- peak in metallic nanotubes to a Fano resonance between phonons and plasmons. We assign the G+ and G- peaks to TO (tangential) and LO (axial) modes.Comment: 5 pages, 4 figures (correction in label of fig 3

Phonon surface mapping of graphite: disentangling quasi--degenerate phonon dispersions

The two-dimensional mapping of the phonon dispersions around the $K$ point of graphite by inelastic x-ray scattering is provided. The present work resolves the longstanding issue related to the correct assignment of transverse and longitudinal phonon branches at $K$. We observe an almost degeneracy of the three TO, LA and LO derived phonon branches and a strong phonon trigonal warping. Correlation effects renormalize the Kohn anomaly of the TO mode, which exhibits a trigonal warping effect opposite to that of the electronic band structure. We determined the electron--phonon coupling constant to be 166$\rm(eV/\AA)^2$ in excellent agreement to $GW$ calculations. These results are fundamental for understanding angle-resolved photoemission, double--resonance Raman and transport measurements of graphene based systems

A study on the dependence of structure of multi-walled carbon nanotubes on acid treatment

In the current research, the role of both concentrated nitric acid and ultrasound waves on oxidation of multi-walled carbon nanotubes (MWNTs) was studied. The functionalized MWCNTs were characterized by transmission electron microscopy (TEM), thermogravimetric analyzer, and Fourier transform infrared spectroscopy (FTIR) techniques. It was found that desirable modifications to MWNTs occurred after acid treatment. Carboxylic acid groups were appeared on the side surfaces of MWNTs. FTIR presented the formation of oxygen-containing groups such as C=O and COOH after modification by concentrated nitric acid. The TEM images showed that the aspect ratio of opened MWCNTs was controlled by both ultrasonic waves and acid treatment time. It was also found that the exposure of about 4 h in nitric acid led to the highest removal of the impurities with the least destructive effect

Phonon dispersion and lifetimes in MgB2

We measure phonon dispersion and linewidth in a single crystal of MgB_2 along the Gamma-A, Gamma-M and A-L directions using inelastic X-Ray scattering. We use Density Functional Theory to compute the effect of both electron-phonon coupling and anharmonicity on the linewidth, obtaining excellent agreement with experiment. Anomalous broadening of the E_2g phonon mode is found all along Gamma-A. The dominant contribution to the linewidth is always the electron-phonon coupling.Comment: 4 pages, 3 figure

High-order density-matrix perturbation theory

We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to previous ones, is not based on the perturbative expansion of the Kohn-Sham wavefunctions. It has the following advantages: (i) it allows a simple derivation for the expression for the high order derivatives of the density matrix; (ii) in extended insulators, the treatment of uniform-electric-field perturbations and of the polarization derivatives is straightforward.Comment: 4 page

Applying infrared thermography to soil surface temperature monitoring: Case study of a high-resolution 48 h survey in a vineyard (Anadia, Portugal)

The soil surface albedo decreases with an increasing biochar application rate as a power decay function, but the net impact of biochar application on soil temperature dynamics remains to be clarified. The objective of this study was to assess the potential of infrared thermography (IRT) sensing by monitoring soil surface temperature (SST) with a high spatiotemporal and thermal resolution in a scalable agricultural application. We monitored soil surface temperature (SST) variations over a 48 h period for three treatments in a vineyard: bare soil (plot S), 100% biochar cover (plot B), and biochar-amended topsoil (plot SB). The SST of all plots was monitored at 30 min intervals with a tripod-mounted IR thermal camera. The soil temperature at 10 cm depth in the S and SB plots was monitored continuously with a 5 min resolution probe. Plot B had greater daily SST variations, reached a higher daily temperature peak relative to the other plots, and showed a faster rate of T increase during the day. However, on both days, the SST of plot B dipped below that of the control treatment (plot S) and biochar-amended soil (plot SB) from about 18:00 onward and throughout the night. The diurnal patterns/variations in the IRT-measured SSTs were closely related to those in the soil temperature at a 10 cm depth, confirming that biochar-amended soils showed lower thermal inertia than the unamended soil. The experiment provided interesting insights into SST variations at a local scale. The case study may be further developed using fully automated SST monitoring protocols at a larger scale for a range of environmental and agricultural applications

First principles calculation of vibrational Raman spectra in large systems: signature of small rings in crystalline SiO2

We present an approach for the efficient calculation of vibrational Raman intensities in periodic systems within density functional theory. The Raman intensities are computed from the second order derivative of the electronic density matrix with respect to a uniform electric field. In contrast to previous approaches, the computational effort required by our method for the evaluation of the intensities is negligible compared to that required for the calculation of vibrational frequencies. As a first application, we study the signature of 3- and 4-membered rings in the the Raman spectra of several polymorphs of SiO2, including a zeolite having 102 atoms per unit cell.Comment: 4 pages, 2 figures, revtex4 Minor corrections; accepted in Phys. Rev. Let