Evaluation of Born and local effective charges in unoriented materials from vibrational spectra

We present an application of the Lorentz model in which fits to vibrational spectra or a Kramers Kronig analysis are employed along with several useful formalisms to quantify microscopic charge in unoriented (powdered) materials. The conditions under which these techniques can be employed are discussed, and we analyze the vibrational response of a layered transition metal dichalcogenide and its nanoscale analog to illustrate the utility of this approach.Comment: 9 pages, 1 figur

Pressure-tuning of the c-f hybridization in Yb metal detected by infrared spectroscopy up to 18 GPa

It has been known that the elemental Yb, a divalent metal at mbient pressure, becomes a mixed-valent metal under external pressure, with its valence reaching ~2.6 at 30 GPa. In this work, infrared spectroscopy has been used to probe the evolution of microscopic electronic states associated with the valence crossover in Yb at external pressures up to 18 GPa. The measured infrared reflectivity spectrum R(w) of Yb has shown large variations with pressure. In particular, R(w) develops a deep minimum in the mid-infrared, which shifts to lower energy with increasing pressure. The dip is attributed to optical absorption due to a conduction c-f electron hybridization state, similarly to those previously observed for heavy fermion compounds. The red shift of the dip indicates that the $c$-$f$ hybridization decreases with pressure, which is consistent with the increase of valence.Comment: 2 pages, to appear in J. Phys. Soc. Jpn. Supp

Optical Study of LaO_0.9F_0.1FeAs: Evidence for a Weakly Coupled Superconducting State

We have studied the reflectance of the recently discovered superconductor LaO_0.9F0.FeAs in a wide energy range from the far infrared to the visible regime. We report on the observation of infrared active phonons, the plasma edge (PE) and possible interband transitions. On the basis of this data and the reported in-plane penetration depth lambda_L(0) about 254 nm [H. Luetkens et al., Phys. Rev. Lett. v. 101, 0970009 (2008)] a disorder sensitive relatively small value of the total electron electron-boson coupling constant lambda_tot=lambda_e-ph+lambda_e-sp ~ 0.6 +- 0.35 can be estimated adopting an effective single-band picture.Comment: Changed title, updated references, final published versio

Towards device-size atomistic models of amorphous silicon

The atomic structure of amorphous materials is believed to be well described by the continuous random network model. We present an algorithm for the generation of large, high-quality continuous random networks. The algorithm is a variation of the "sillium" approach introduced by Wooten, Winer, and Weaire. By employing local relaxation techniques, local atomic rearrangements can be tried that scale almost independently of system size. This scaling property of the algorithm paves the way for the generation of realistic device-size atomic networks.Comment: 7 pages, 3 figure

Structure and energetics of the Si-SiO_2 interface

Silicon has long been synonymous with semiconductor technology. This unique role is due largely to the remarkable properties of the Si-SiO_2 interface, especially the (001)-oriented interface used in most devices. Although Si is crystalline and the oxide is amorphous, the interface is essentially perfect, with an extremely low density of dangling bonds or other electrically active defects. With the continual decrease of device size, the nanoscale structure of the silicon/oxide interface becomes more and more important. Yet despite its essential role, the atomic structure of this interface is still unclear. Using a novel Monte Carlo approach, we identify low-energy structures for the interface. The optimal structure found consists of Si-O-Si "bridges" ordered in a stripe pattern, with very low energy. This structure explains several puzzling experimental observations.Comment: LaTex file with 4 figures in GIF forma

Large well-relaxed models of vitreous silica, coordination numbers and entropy

A Monte Carlo method is presented for the simulation of vitreous silica. Well-relaxed networks of vitreous silica are generated containing up to 300,000 atoms. The resulting networks, quenched under the BKS potential, display smaller bond-angle variations and lower defect concentrations, as compared to networks generated with molecular dynamics. The total correlation functions T(r) of our networks are in excellent agreement with neutron scattering data, provided that thermal effects and the maximum inverse wavelength used in the experiment are included in the comparison. A procedure commonly used in experiments to obtain coordination numbers from scattering data is to fit peaks in rT(r) with a gaussian. We show that this procedure can easily produce incorrect results. Finally, we estimate the configurational entropy of vitreous silica.Comment: 7 pages, 4 figures (two column version to save paper

Traveling through potential energy landscapes of disordered materials: the activation-relaxation technique

A detailed description of the activation-relaxation technique (ART) is presented. This method defines events in the configurational energy landscape of disordered materials, such as a-Si, glasses and polymers, in a two-step process: first, a configuration is activated from a local minimum to a nearby saddle-point; next, the configuration is relaxed to a new minimum; this allows for jumps over energy barriers much higher than what can be reached with standard techniques. Such events can serve as basic steps in equilibrium and kinetic Monte Carlo schemes.Comment: 7 pages, 2 postscript figure

Optical investigation on the electronic structures of Y_{2}Ru_{2}O_{7}, CaRuO_{3}, SrRuO_{3}, and Bi_{2}Ru_{2}O_{7}

We investigated the electronic structures of the bandwidth-controlled ruthenates, Y$_{2}$Ru$_{2}$O$_{7}$, CaRuO$_{3}$, SrRuO$_{3}$, and Bi$_{2}$Ru$_{2}$O$_{7}$, by optical conductivity analysis in a wide energy region of 5 meV $\sim$ 12 eV. We could assign optical transitions from the systematic changes of the spectra and by comparison with the O 1$s$ x-ray absorption data. We estimated some physical parameters, such as the on-site Coulomb repulsion energy and the crystal-field splitting energy. These parameters show that the 4$d$ orbitals should be more extended than 3$d$ ones. These results are also discussed in terms of the Mott-Hubbard model.Comment: 12 pages (1 table), 3 figure

On-chain electrodynamics of metallic (TMTSF)_2 X salts: Observation of Tomonaga-Luttinger liquid response

We have measured the electrodynamic response in the metallic state of three highly anisotropic conductors, (TMTSF)_2 X, where X=PF_6, AsF_6, or ClO_4, and TMTSF is the organic molecule tetramethyltetraselenofulvalene. In all three cases we find dramatic deviations from a simple Drude response. The optical conductivity has two features: a narrow mode at zero frequency, with a small spectral weight, and a mode centered around 200 cm^{-1}, with nearly all of the spectral weight expected for the relevant number of carriers and single particle bandmass. We argue that these features are characteristic of a nearly one-dimensional half- or quarter-filled band with Coulomb correlations, and evaluate the finite energy mode in terms of a one-dimensional Mott insulator. At high frequencies (\hbar\omega > t_\perp, the transfer integral perpendicular to the chains), the frequency dependence of the optical conductivity \sigma_1(\omega) is in agreement with calculations based on an interacting Tomonaga-Luttinger liquid, and is different from what is expected for an uncorrelated one-dimensional semiconductor. The zero frequency mode shows deviations from a simple Drude response, and can be adequately described with a frequency dependent mass and relaxation rate.Comment: 12 pages, 7 figures, RevTeX; minor corrections to text and references; To be published in Phys. Rev. B, 15 July 199