Quantitative test of a quantum theory for the resistive transition in a superconducting single-walled carbon nanotube bundle

The phenomenon of superconductivity depends on the coherence of the phase of the superconducting order parameter. The resistive transition in quasi-one-dimensional (quasi-1D) superconductors is broad because of a large phase fluctuation. We show that the resistive transition of a superconducting single-walled carbon nanotube bundle is in quantitative agreement with the Langer-Ambegaokar-McCumber-Halperin (LAMH) theory. We also demonstrate that the resistive transition below T^*_c = 0.89T_c0 is simply proportional to exp [-(3\beta T^*_c/T)(1-T/T^*_c)^3/2], where the barrier height has the same form as that predicted by the LAMH theory and T_c0 is the mean field superconducting transition temperature.Comment: 4 pages, 3 figure

Metallicities of M Dwarf Planet Hosts from Spectral Synthesis

We present the first spectroscopic metallicities of three M dwarfs with known or candidate planetary mass companions. We have analyzed high resolution, high signal-to-noise spectra of these stars which we obtained at McDonald Observatory. Our analysis technique is based on spectral synthesis of atomic and molecular features using recently revised cool-star model atmospheres and spectrum synthesis code. The technique has been shown to yield results consistent with the analyses of solar-type stars and allows measurements of M dwarf [M/H] values to 0.12 dex precision. From our analysis, we find [M/H] = -0.12, -0.32, and -0.33 for GJ 876, GJ 436, and GJ 581 respectively. These three M dwarf planet hosts have sub-solar metallicities, a surprising departure from the trend observed in FGK-type stars. This study is the first part of our ongoing work to determine the metallicities of the M dwarfs included in the McDonald Observatory planet search program.Comment: 13 pages, 2 figures, accepted for publication in ApJ

Disentangling the exchange coupling of entangled donors in the Si quantum computer architecture

We develop a theory for micro-Raman scattering by single and coupled two-donor states in silicon. We find the Raman spectra to have significant dependence on the donor exchange splitting and the relative spatial positions of the two donor sites. In particular, we establish a strong correlation between the temperature dependence of the Raman peak intensity and the interdonor exchange coupling. Micro-Raman scattering can therefore potentially become a powerful tool to measure interqubit coupling in the development of a Si quantum computer architecture.Comment: Title changed. Other minor change

X-ray Absorption Near-Edge Structure calculations with pseudopotentials. Application to K-edge in diamond and alpha-quartz

We present a reciprocal-space pseudopotential scheme for calculating X-ray absorption near-edge structure (XANES) spectra. The scheme incorporates a recursive method to compute absorption cross section as a continued fraction. The continued fraction formulation of absorption is advantageous in that it permits the treatment of core-hole interaction through large supercells (hundreds of atoms). The method is compared with recently developed Bethe-Salpeter approach. The method is applied to the carbon K-edge in diamond and to the silicon and oxygen K-edges in alpha-quartz for which polarized XANES spectra were measured. Core-hole effects are investigated by varying the size of the supercell, thus leading to information similar to that obtained from cluster size analysis usually performed within multiple scattering calculations.Comment: 11 pages, 4 figure

Origin of the spin reorientation transitions in (Fe1−x_{1-x}Cox_{x})2_{2}B alloys

Low-temperature measurements of the magnetocrystalline anisotropy energy $K$ in (Fe$_{1-x}$Co$_{x}$)$_{2}$B alloys are reported, and the origin of this anisotropy is elucidated using a first-principles electronic structure analysis. The calculated concentration dependence $K(x)$ with a maximum near $x=0.3$ and a minimum near $x=0.8$ is in excellent agreement with experiment. This dependence is traced down to spin-orbital selection rules and the filling of electronic bands with increasing electronic concentration. At the optimal Co concentration, $K$ depends strongly on the tetragonality and doubles under a modest 3% increase of the $c/a$ ratio, suggesting that the magnetocrystalline anisotropy can be further enhanced using epitaxial or chemical strain.Comment: 4 pages + supplementary material, 6 figures. Accepted in Applied Physics Letter

Exchange and Correlation Kernels at the Resonance Frequency -- Implications for Excitation Energies in Density-Functional Theory

Specific matrix elements of exchange and correlation kernels in time-dependent density-functional theory are computed. The knowledge of these matrix elements not only constraints approximate time-dependent functionals, but also allows to link different practical approaches to excited states, either based on density-functional theory, or on many-body perturbation theory, despite the approximations that have been performed to derive them.Comment: Submitted to Phys. Rev. Lett. (February 4, 1999). Other related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Ab-initio prediction of the electronic and optical excitations in polythiophene: isolated chains versus bulk polymer

We calculate the electronic and optical excitations of polythiophene using the GW approximation for the electronic self-energy, and include excitonic effects by solving the electron-hole Bethe-Salpeter equation. Two different situations are studied: excitations on isolated chains and excitations on chains in crystalline polythiophene. The dielectric tensor for the crystalline situation is obtained by modeling the polymer chains as polarizable line objects, with a long-wavelength polarizability tensor obtained from the ab-initio polarizability function of the isolated chain. With this model dielectric tensor we construct a screened interaction for the crystalline case, including both intra- and interchain screening. In the crystalline situation both the quasi-particle band gap and the exciton binding energies are drastically reduced in comparison with the isolated chain. However, the optical gap is hardly affected. We expect this result to be relevant for conjugated polymers in general.Comment: 15 pages including 4 figures; to appear in Phys. Rev. B, 6/15/200

Excitonic effects in solids described by time-dependent density functional theory

Starting from the many-body Bethe-Salpeter equation we derive an exchange-correlation kernel $f_{xc}$ that reproduces excitonic effects in bulk materials within time-dependent density functional theory. The resulting $f_{xc}$ accounts for both self-energy corrections and the electron-hole interaction. It is {\em static}, {\em non-local} and has a long-range Coulomb tail. Taking the example of bulk silicon, we show that the $- \alpha / q^2$ divergency is crucial and can, in the case of continuum excitons, even be sufficient for reproducing the excitonic effects and yielding excellent agreement between the calculated and the experimental absorption spectrum.Comment: 6 pages, 1 figur

Exciton-plasmon states in nanoscale materials: breakdown of the Tamm-Dancoff approximation

Within the Tamm-Dancoff approximation ab initio approaches describe excitons as packets of electron-hole pairs propagating only forward in time. However, we show that in nanoscale materials excitons and plasmons hybridize, creating exciton--plasmon states where the electron-hole pairs oscillate back and forth in time. Then, as exemplified by the trans-azobenzene molecule and carbon nanotubes, the Tamm-Dancoff approximation yields errors as large as the accuracy claimed in ab initio calculations. Instead, we propose a general and efficient approach that avoids the Tamm--Dancoff approximation, and correctly describes excitons, plasmons and exciton-plasmon states

Electron-phonon interaction in ultrasmall-radius carbon nanotubes

We perform analysis of the band structure, phonon dispersion, and electron-phonon interactions in three types of small-radius carbon nanotubes. We find that the (5,5) can be described well by the zone-folding method and the electron-phonon interaction is too small to support either a charge-density wave or superconductivity at realistic temperatures. For ultra-small (5,0) and (6,0) nanotubes we find that the large curvature makes these tubes metallic with a large density of states at the Fermi energy and leads to unusual electron-phonon interactions, with the dominant coupling coming from the out-of-plane phonon modes. By combining the frozen-phonon approximation with the RPA analysis of the giant Kohn anomaly in 1d we find parameters of the effective Fr\"{o}lich Hamiltonian for the conduction electrons. Neglecting Coulomb interactions, we find that the (5,5) CNT remains stable to instabilities of the Fermi surface down to very low temperatures while for the (5,0) and (6,0) CNTs a CDW instability will occur. When we include a realistic model of Coulomb interaction we find that the charge-density wave remains dominant in the (6,0) CNT with $T_{\rm CDW}$ around 5 K while the charge-density wave instability is suppressed to very low temperatures in the (5,0) CNT, making superconductivity dominant with transition temperature around one Kelvin.Comment: 20 pages. Updated 7/23/0