Absorption characteristics of a quantum dot array induced intermediate band: implications for solar cell design

We present a theoretical study of the electronic and absorption properties of the intermediate band (IB) formed by a three dimensional structure of InAs/GaAs quantum dots (QDs) arranged in a periodic array. Analysis of the electronic and absorption structures suggests that the most promising design for an IB solar cell material, which will exhibit its own quasi-Fermi level, is to employ small QDs (~6–12 nm QD lateral size). The use of larger QDs leads to extension of the absorption spectra into a longer wavelength region but does not provide a separate IB in the forbidden energy gap

Video Gaming As A Gendered Pursuit

As video game technology has evolved, so too has the gendered nature of the video gaming subculture. This chapter characterizes the broad cultural context of gaming and the shifting social patterns of gendered game play. By reviewing existing research at the intersection of gender, gaming, and consumption, we identify three primary research opportunities to build upon existing research: understanding consumers’ lived experiences in the gendered gaming subculture, exploring the gendered gaming marketplace (e.g., shopping, advertising), and investigating the systemic, structural, and cultural underpinnings of gaming. Existing research in the field is not exhaustive nor complete; rather, opportunities for research identify gaps that should be examined more fully by building on existing foundational research. We also address potential challenges of conducting gender-based research in the context of gamin

Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite

Published versio

Pressure-energy correlations in liquids. V. Isomorphs in generalized Lennard-Jones systems

This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble. Paper IV [N. Gnan et al., J. Chem. Phys. v131, 234504 (2009)] showed that strongly correlating liquids have "isomorphs", which are curves in the phase diagram along which structure, dynamics, and some thermodynamic properties are invariant in reduced units. In the present paper, using the fact that reduced-unit radial distribution functions are isomorph invariant, we derive an expression for the shapes of isomorphs in the WU phase diagram of generalized Lennard-Jones systems of one or more types of particles. The isomorph shape depends only on the Lennard-Jones exponents; thus all isomorphs of standard Lennard-Jones systems (with exponents 12 and 6) can be scaled onto to a single curve. Two applications are given. One is testing the prediction that the solid-liquid coexistence curve follows an isomorph by comparing to recent simulations by Ahmed and Sadus [J. Chem. Phys. v131, 174504 (2009)]. Excellent agreement is found on the liquid side of the coexistence, whereas the agreement is worse on the solid side. A second application is the derivation of an approximate equation of state for generalized Lennard-Jones systems by combining the isomorph theory with the Rosenfeld-Tarazona expression for the temperature dependence of potential energy on isochores. It is shown that the new equation of state agrees well with simulations.Comment: 12 pages, 14 figures, Section on solid-liquid coexistence expande

Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2"

In a recent article, Gr\"{u}nebohm et al. [Phys. Rev. B 84 132105 (2011), arXiv:1106.2820] report that they fail to reproduce the A2u ferroelectric instability of TiO2 in the rutile structure calculated with density functional theory within the PBE-GGA approximation by Montanari et al. [Chem. Phys. Lett 364, 528 (2002)]. We demonstrate that this disagreement arises from an erroneous treatment of Ti 3s and 3p semi-core electrons as core in their calculations. Fortuitously the effect of the frozen semi-core pseudopotential cancels the phonon instability of the PBE exchange-correlation, and the combination yields phonon frequencies similar to the LDA harmonic values. Gr\"{u}nebohm et al. also attempted and failed to reproduce the soft acoustic phonon mode instability under (110) strain reported by Mitev et al. [Phys. Rev. B 81 134303 (2010)]. For this mode the combination of PBE-GGA and frozen semi-core yields a small imaginary frequency of 9.8i. The failure of Gr\"{u}nebohm et al. to find this mode probably arose from numerical limitations of the geometry optimization approach in the presence of a shallow double well potential; the optimization method is not suitable for locating such instabilities.Comment: 5 page

Ab initio determination of the bulk properties of Mgo 1 APRIL 1994-I

Ab initio periodic Hartree-Fock (HF) theory was used to determine the elastic constants and selected phonon frequencies of bulk MgO; the accuracy of a posteriori correlation corrections to the periodic Hartree-Fock calculations is also discussed. Inc)usion of difFuse atomic orbitals in the MgO basis was necessary to accurately describe elastic distortions and phonon vibrations of the solid. The computed HF lattice constant (4.195 A) agrees with experiment (4.19 A) and the elastic constants are within + 15% of the observed values. Correlation corrections to these energetics shorten the lattice parameter to 4.09 A and further stiffen the elastic constants. The HF phonon frequencies at the (I, X, and L) points in the Brillouin zone were within 15% of experiment and the correlation corrections softened the modes irnproving agreement with experiment. These data will be used to parametrize electrostatic shell models of MgO

Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes

The non-resonant tunneling regime for charge transfer across nanojunctions is critically dependent on the so-called \beta{} parameter, governing the exponential decay of the current as the length of the junction increases. For periodic materials, this parameter can be theoretically evaluated by computing the complex band structure (CBS) -- or evanescent states -- of the material forming the tunneling junction. In this work we present the calculation of the CBS for organic polymers using a variety of computational schemes, including standard local, semilocal, and hybrid-exchange density functionals, and many-body perturbation theory within the GW approximation. We compare the description of localization and \beta{} parameters among the adopted methods and with experimental data. We show that local and semilocal density functionals systematically underestimate the \beta{} parameter, while hybrid-exchange schemes partially correct for this discrepancy, resulting in a much better agreement with GW calculations and experiments. Self-consistency effects and self-energy representation issues of the GW corrections are discussed together with the use of Wannier functions to interpolate the electronic band-structure.Comment: Accepted for publication on Physical Review B v2: fixed some typo

Optical Light Curve of the Type Ia Supernova 1998bu in M96 and the Supernova Calibration of the Hubble Constant

We present the UBVRI light curves of the Type Ia supernova SN 1998bu which appeared in the nearby galaxy M96 (NGC 3368). M96 is a spiral galaxy in the Leo I group which has a Cepheid-based distance. Our photometry allows us to calculate the absolute magnitude and reddening of this supernova. These data, when combined with measurements of the four other well-observed supernovae with Cepheid based distances, allow us to calculate the Hubble constant with respect to the Hubble flow defined by the distant Calan/Tololo Type Ia sample. We find a Hubble constant of 64.0 +/- 2.2(internal) +/- 3.5(external) km/s/Mpc, consistent with most previous estimates based on Type Ia supernovae. We note that the two well-observed Type Ia supernovae in Fornax, if placed at the Cepheid distance to the possible Fornax spiral NGC 1365, are apparently too faint with respect to the Calan/Tololo sample calibrated with the five Type Ia supernovae with Cepheid distances to the host galaxies.Comment: AAS LaTeX, 20 pages, 4 figures, 6 tables, accepted for publication in the Astronomical Journal. Figure 1 (finding chart) not include