Excitons in boron nitride nanotubes: dimensionality effects

We show that the optical absorption spectra of boron nitride (BN) nanotubes are dominated by strongly bound excitons. Our first-principles calculations indicate that the binding energy for the first and dominant excitonic peak depends sensitively on the dimensionality of the system, varying from 0.7 eV in bulk hexagonal BN via 2.1 eV in the single sheet of BN to more than 3 eV in the hypothetical (2,2) tube. The strongly localized nature of this exciton dictates the fast convergence of its binding energy with increasing tube diameter towards the sheet value. The absolute position of the first excitonic peak is almost independent of the tube radius and system dimensionality. This provides an explanation for the observed "optical gap" constancy for different tubes and bulk hBN [R. Arenal et al., to appear in Phys. Rev. Lett. (2005)].Comment: 5 pages, 2 figure

Efficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory

A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like equation, where the orbital time derivative is multiplied by a parameter. This parameter controls the time scale of the fictitious electronic motion and speeds up the calculations with respect to standard Ehrenfest dynamics. In contrast to other methods, wave function orthogonality needs not be imposed as it is automatically preserved, which is of paramount relevance for large scale AIMD simulations.Comment: 5 pages, 3 color figures, revtex4 packag

Impact of the Electronic Band Structure in High-Harmonic Generation Spectra of Solids

An accurate analytic model describing the microscopic mechanism of high-harmonic generation (HHG) in solids is derived. Extensive first-principles simulations within a time-dependent density-functional framework corroborate the conclusions of the model. Our results reveal that (i) the emitted HHG spectra are highly anisotropic and laser-polarization dependent even for cubic crystals; (ii) the harmonic emission is enhanced by the inhomogeneity of the electron-nuclei potential; the yield is increased for heavier atoms; and (iii) the cutoff photon energy is driver-wavelength independent. Moreover, we show that it is possible to predict the laser polarization for optimal HHG in bulk crystals solely from the knowledge of their electronic band structure. Our results pave the way to better control and optimize HHG in solids by engineering their band structure.European Research Council (Grant ERC-2015-AdG-694097)European Cooperation in the Field of Scientific and Technical Research (Organization) (Action Grant MP1306)German Science Foundation. Hamburg Centre for Ultrafast Imaging-Structure, Dynamics and Control of Matter at the Atromic ScaleGerman Science Foundation (Grant SPP1840 SOLSTICE

Theoretical Study of One-dimensional Chains of Metal Atoms in Nanotubes

Using first-principles total-energy pseudopotential calculations, we have studied the properties of chains of potassium and aluminum in nanotubes. For BN tubes, there is little interaction between the metal chains and the tubes, and the conductivity of these tubes is through carriers located at the inner part of the tube. In contrast, for small radius carbon nanotubes, there are two types of interactions: charge-transfer (dominant for alkali atoms) leading to strong ionic cohesion, and hybridization (for multivalent metal atoms) resulting in a smaller cohesion. For Al-atomic chains in carbon tubes, we show that both effects contribute. New electronic properties related to these confined atomic chains of metal are analyzed.Comment: 12 pages + 3 figure

Optical excitations in hexagonal nanonetwork materials

Optical excitations in hexagonal nanonetwork materials, for example, Boron-Nitride (BN) sheets and nanotubes, are investigated theoretically. The bonding of BN systems is positively polarized at the B site, and is negatively polarized at the N site. There is a permanent electric dipole moment along the BN bond, whose direction is from the B site to the N site. When the exciton hopping integral is restricted to the nearest neighbors, the flat band of the exciton appears at the lowest energy. The higher optical excitations have excitation bands similar to the electronic bands of graphene planes and carbon nanotubes. The symmetry of the flat exciton band is optically forbidden, indicating that the excitons related to this band will show quite long lifetime which will cause strong luminescence properties.Comment: 4 pages; 3 figures; proceedings of "XVIth International Winterschool on Electronic Properties of Novel Materials (IWEPNM2002)

Polariton panorama

In this brief review, we summarize and elaborate on some of the nomenclature of polaritonic phenomena and systems as they appear in the literature on quantum materials and quantum optics. Our summary includes at least 70 different types of polaritonic light–matter dressing effects. This summary also unravels a broad panorama of the physics and applications of polaritons. A constantly updated version of this review is available at https://infrared.cni.columbia.edu

Ultra high temperature ceramic composite materials

Ultra-high temperature ceramics (UHTCs) are materials that have been demonstrated to withstand temperatures up to around 3000°C, thermal fluxes of ~17 MWm-2 and gas velocities of around Mach 0.6. Thus, they offer potential for use in applications such as leading edges and engine parts for hypervelocity vehicles. Under the Domain 8 of the MCM-ITP (Materials and Components for Missiles – Innovation and Technology Partnership) programme, research has been carried out investigating UHTC composites consisting of carbon fibre (Cf) preforms impregnated with HfB2 powders. Whilst the initial impregnation route resulted in preforms with high and uniform powder loadings, this was not true for large samples. As a result, the mechanical properties showed a high degree of scatter. Nevertheless, samples with higher final densities showed higher strengths. Thus a new impregnation route has been developed that results in both higher and more homogeneous powder loading. This has led to higher strengths and even greater temperature and ablation resistance with the only penalty being an increase in component mass. A prototype jet vane has been successfully produced