Spontaneous polarization and piezoelectricity in boron nitride nanotubes

Ab initio calculations of the spontaneous polarization and piezoelectric properties of boron nitride nanotubes show that they are excellent piezoelectric systems with response values larger than those of piezoelectric polymers. The intrinsic chiral symmetry of the nanotubes induces an exact cancellation of the total spontaneous polarization in ideal, isolated nanotubes of arbitrary indices. Breaking of this symmetry by inter-tube interaction or elastic deformations induces spontaneous polarization comparable to those of wurtzite semiconductors.Comment: 5 pages in PRB double column format, 3 figure

Surface Polar Phonon Dominated Electron Transport in Graphene

The effects of surface polar phonons on electronic transport properties of monolayer graphene are studied by using a Monte Carlo simulation. Specifically, the low-field electron mobility and saturation velocity are examined for different substrates (SiC, SiO2, and HfO2) in comparison to the intrinsic case. While the results show that the low-field mobility can be substantially reduced by the introduction of surface polar phonon scattering, corresponding degradation of the saturation velocity is not observed for all three substrates at room temperature. It is also found that surface polar phonons can influence graphene electrical resistivity even at low temperature, leading potentially to inaccurate estimation of the acoustic phonon deformation potential constant

Observing The Mediterranean Sea from space: 21 years of Pathfinder-AVHRR Sea Surface Temperatures (1985 to 2005). Re-analysis and validation

International audienceThe time series of satellite infrared AVHRR data from 1985 to 2005 has been used to produce a daily series of optimally interpolated SST maps over the regular grid of the operational MFSTEP OGCM model of the Mediterranean basin. A complete validation of this OISST (Optimally Interpolated Sea Surface Temperature) product with in situ measurements has been performed in order to exclude any possibility of spurious trends due to instrumental calibration errors/shifts or algorithms malfunctioning related to local geophysical factors. The validation showed that satellite OISST is able to reproduce in situ measurements with a mean bias of less than 0.1°C and RMSE of about 0.5°C and that errors do not drift with time or with the percent interpolation error

Intrinsic Electrical Transport Properties of Monolayer Silicene and MoS2 from First Principles

The electron-phonon interaction and related transport properties are investigated in monolayer silicene and MoS2 by using a density functional theory calculation combined with a full-band Monte Carlo analysis. In the case of silicene, the results illustrate that the out-of-plane acoustic phonon mode may play the dominant role unlike its close relative - graphene. The small energy of this phonon mode, originating from the weak sp2 bonding between Si atoms, contributes to the high scattering rate and significant degradation in electron transport. In MoS2, the longitudinal acoustic phonons show the strongest interaction with electrons. The key factor in this material appears to be the Q valleys located between the {\Gamma} and K points in the first Brillouin zone as they introduce additional intervalley scattering. The analysis also reveals the potential impact of extrinsic screening by other carriers and/or adjacent materials. Subsequent decrease in the actual scattering rate can be drastic, warranting careful consideration. Finally, the effective deformation potential constants are extracted for all relevant intrinsic electron-phonon scattering processes in both materials

AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their applicability in autonomous high-throughput workflows. Here, the three-phonon quasiharmonic approximation (QHA) method is introduced, requiring only three phonon calculations to obtain a thorough characterization of the material. Leveraging a Taylor expansion of the phonon frequencies around the equilibrium volume, the method efficiently resolves the volumetric thermal expansion coefficient, specific heat at constant pressure, the enthalpy, and bulk modulus. Results from the standard QHA and experiments corroborate the procedure, and additional comparisons are made with the recently developed self-consistent QHA. The three approaches—three-phonon, standard, and self-consistent QHAs—are all included within the open-source ab initio framework aflow, allowing the automated determination of properties with various implementations within the same framework

First principle theory of correlated transport through nano-junctions

We report the inclusion of electron-electron correlation in the calculation of transport properties within an ab initio scheme. A key step is the reformulation of Landauer's approach in terms of an effective transmittance for the interacting electron system. We apply this framework to analyze the effect of short range interactions on Pt atomic wires and discuss the coherent and incoherent correction to the mean-field approach.Comment: 5 pages, 3 figure