Sculpting the band gap: a computational approach

Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density of states. Using tight-binding models, we show that this approach can be used to arrive at electronically designed models of amorphous silicon and carbon. We provide a simple recipe to include a priori electronic information in the formation of computer models of materials, and prove that this information may have profound structural consequences. An additional example of a graphene nanoribbon is provided to demonstrate the applicability of this approach to engineer 2-dimensional materials. The models are validated with plane-wave density functional calculations.Comment: Submitted to Physical Review Letters on June 12, 201

Atomistic Simulations of Flash Memory Materials Based on Chalcogenide Glasses

In this chapter, by using ab-initio molecular dynamics, we introduce the latest simulation results on two materials for flash memory devices: Ge2Sb2Te5 and Ge-Se-Cu-Ag. This chapter is a review of our previous work including some of our published figures and text in Cai et al. (2010) and Prasai & Drabold (2011) and also includes several new results.Comment: 24 pages, 20 figures. This is a chapter submitted for the book under the working title "Flash Memory" (to be published by Intech ISBN 978-953-307-272-2

Structural origins of electronic conduction in amorphous copper-doped alumina

We perform an {\it ab initio} modeling of amorphous copper-doped alumina (a-Al$_2$O$_3$:Cu), a prospective memory material based on resistance switching, and study the structural origin of electronic conduction in this material. We generate molecular dynamics based models of a-Al$_2$O$_3$:Cu at various Cu-concentrations and study the structural, electronic and vibrational properties as a function of Cu-concentration. Cu atoms show a strong tendency to cluster in the alumina host, and metallize the system by filling the band gap uniformly for higher Cu-concentrations. We also study thermal fluctuations of the HOMO-LUMO energy splitting and observe the time evolution of the size of the band gap, which can be expected to have an important impact on the conductivity. We perform a numerical computation of conduction pathways, and show its explicit dependence on Cu connectivity in the host. We present an analysis of ion dynamics and structural aspects of localization of classical normal modes in our models

Strain-controlled band engineering and self-doping in ultrathin LaNiO3_3 films

We report on a systematic study of the temperature-dependent Hall coefficient and thermoelectric power in ultra-thin metallic LaNiO$_3$ films that reveal a strain-induced, self-doping carrier transition that is inaccessible in the bulk. As the film strain varies from compressive to tensile at fixed composition and stoichiometry, the transport coefficients evolve in a manner strikingly similar to those of bulk hole-doped superconducting cuprates with varying doping level. Density functional calculations reveal that the strain-induced changes in the transport properties are due to self-doping in the low-energy electronic band structure. The results imply that thin-film epitaxy can serve as a new means to achieve hole-doping in other (negative) charge-transfer gap transition metal oxides without resorting to chemical substitution

DXL: a sounding rocket mission for the study of solar wind charge exchange and local hot bubble X-ray emission

The Diffuse X-rays from the Local galaxy (DXL) mission is an approved sounding rocket project with a first launch scheduled around December 2012. Its goal is to identify and separate the X-ray emission generated by solar wind charge exchange from that of the local hot bubble to improve our understanding of both. With 1,000 cm2 proportional counters and grasp of about 10 cm2 sr both in the 1/4 and 3/4 keV bands, DXL will achieve in a 5-minute flight what cannot be achieved by current and future X-ray satellites.Comment: 15 Pages, 5 figures. Accepted for publication on Experimental Astronom

Magnetic-field dependence of low-energy magnons, anisotropic heat conduction, and spontaneous relaxation of magnetic domains in the cubic helimagnet ZnCr2Se4

Anisotropic low-temperature properties of the cubic spinel helimagnet ZnCr2Se4 in the single-domain spin-spiral state are investigated by a combination of neutron scattering, thermal conductivity, ultrasound velocity, and dilatometry measurements. In an applied magnetic field, neutron spectroscopy shows a complex and nonmonotonic evolution of the spin-wave spectrum across the quantum-critical point that separates the spin-spiral phase from the field-polarized ferromagnetic phase at high fields. A tiny spin gap of the pseudo-Goldstone magnon mode, observed at wave vectors that are structurally equivalent but orthogonal to the propagation vector of the spin helix, vanishes at this quantum critical point, restoring the cubic symmetry in the magnetic subsystem. The anisotropy imposed by the spin helix has only a minor influence on the lattice structure and sound velocity but has a much stronger effect on the heat conductivities measured parallel and perpendicular to the magnetic propagation vector. The thermal transport is anisotropic at T < 2 K, highly sensitive to an external magnetic field, and likely results directly from magnonic heat conduction. We also report long-time thermal relaxation phenomena, revealed by capacitive dilatometry, which are due to magnetic domain motion related to the destruction of the single-domain magnetic state, initially stabilized in the sample by the application and removal of magnetic field. Our results can be generalized to a broad class of helimagnetic materials in which a discrete lattice symmetry is spontaneously broken by the magnetic order.Comment: 13 pages, 8 figures + Supplemental Materia

Feed supplementation with biochar may reduce poultry pathogens, including Campylobacter hepaticus, the causative agent of Spotty Liver Disease

Increased global regulation and restrictions on the non-therapeutic use of antibiotics in the poultry industry means that there is a need to identify alternatives that prevent infection while still conveying the growth and performance benefits afforded by their use. Biochars are produced by the incomplete pyrolysis of organic materials, with reports of use as a feed supplement and activity against pathogenic bacteria. In the current study the dose-dependent effects of biochar dietary inclusion in layer diets at 1%, 2% and 4% w/w were investigated to determine a) the efficacy of biochar as an anti-pathogenic additive on the intestinal microbiota and b) the optimal inclusion level. Biochar inclusion for anti-pathogenic effects was found to be most beneficial at 2% w/w. Poultry pathogens such as Gallibacterium anatis and campylobacters, including Campylobacter hepaticus, were found to be significantly lower in biochar fed birds. A shift in microbiota was also associated with the incorporation of 2% w/w biochar in the feed in two large scale trials on two commercial layer farms. Biochar inclusion for anti-pathogenic effects was found to be most beneficial at 2% w/w. Differential effects of the timing of biochar administration (supplementation beginning at hatch or at point of lay) were also evident, with greater impact on community microbial structure at 48 weeks of age when birds were fed from hatch rather than supplemented at point of lay.Nicky-Lee Willson, Thi T.H. Van, Surya P. Bhattarai, Jodi M. Courtice, Joshua R. McIntyre, Tanka P. Prasai, Robert J. Moore, Kerry Walsh, Dragana Stanle