Electronic Structure of the Chevrel-Phase Compounds Snx_{x}Mo6_{6}Se7.5_{7.5}: Photoemission Spectroscopy and Band-structure Calculations

We have studied the electronic structure of two Chevrel-phase compounds, Mo$_6$Se$_{7.5}$ and Sn$_{1.2}$Mo$_6$Se$_{7.5}$, by combining photoemission spectroscopy and band-structure calculations. Core-level spectra taken with x-ray photoemission spectroscopy show systematic core-level shifts, which do not obey a simple rigid-band model. The inverse photoemission spectra imply the existence of an energy gap located $\sim 1$ eV above the Fermi level, which is a characteristic feature of the electronic structure of the Chevrel compounds. Quantitative comparison between the photoemission spectra and the band-structure calculations have been made. While good agreement between theory and experiment in the wide energy range was obtained as already reported in previous studies, we found that the high density of states near the Fermi level predicted theoretically due to the Van Hove singularity is considerably reduced in the experimental spectra taken with higher energy resolution than in the previous reports. Possible origins are proposed to explain this observation.Comment: 8 pages, 5 figure

Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is able to treat both strongly correlated insulators and metals. Several interfaces between LDA and DMFT have been used, such as (N-th order) Linear Muffin Tin Orbitals or Maximally localized Wannier Functions. Such schemes are however either complex in use or additional simplifications are often performed (i.e., the atomic sphere approximation). We present an alternative implementation of LDA+DMFT, which keeps the precision of the Wannier implementation, but which is lighter. It relies on the projection of localized orbitals onto a restricted set of Kohn-Sham states to define the correlated subspace. The method is implemented within the Projector Augmented Wave (PAW) and within the Mixed Basis Pseudopotential (MBPP) frameworks. This opens the way to electronic structure calculations within LDA+DMFT for more complex structures with the precision of an all-electron method. We present an application to two correlated systems, namely SrVO3 and beta-NiS (a charge-transfer material), including ligand states in the basis-set. The results are compared to calculations done with Maximally Localized Wannier functions, and the physical features appearing in the orbitally resolved spectral functions are discussed.Comment: 15 pages, 17 figure

Storm time duskside equatorial current and its closure path

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/101862/1/jgra50512.pd

Fast pyrolysis of halogenated plastics recovered from waste computers

The disposal of waste computers is an issue that is gaining increasing interest around the world. In this paper, results from the fast pyrolysis in a fluidized bed reactor of three different waste computer monitor casings composed of mainly acrylonitrile-butadiene-styrene (ABS) copolymer and two different waste computer body casings composed of mostly poly(vinyl chloride) (PVC) type polymers are presented. Preliminary characterization of the waste plastics was investigated using coupled thermogravimetric analysis-Fourier transform infrared spectrometry (TGA-FT-IR). The results showed that the plastics decomposed in two stages. For the ABS-containing monitor casings, aromatic and aliphatic material were released in the first and second stages. The PVC-containing computer body casing samples showed a first-stage evolution of HCl and a second stage evolution of aromatic and aliphatic material and further HCl. In addition, each of the five plastics was fast-pyrolyzed in a laboratory-scale fluidized bed reactor at 500 °C. The fluidized bed pyrolysis led to the conversion of most of the plastics to pyrolysis oil, although the two PVC computer body cases produced large quantities of HCl. The pyrolysis oils were characterized by GC-MS and it was found that they were chemically very heterogeneous and contained a wide range of aliphatic, aromatic, halogenated, oxygenated, and nitrogenated compounds