Electronic structure and magnetism of equiatomic FeN

In order to investigate the phase stability of equiatomic FeN compounds and the structure-dependent magnetic properties, the electronic structure and total energy of FeN with NaCl, ZnS and CsCl structures and various magnetic configurations are calculated using the first-principles TB-LMTO-ASA method. Among all the FeN phases considered, the antiferromagnetic NaCl structure with q=(00pi) is found to have the lowest energy at the theoretical equilibrium volume. However, the FM NaCl phase lies only 1mRyd higher. The estimated equilibrium lattice constant for nonmagnetic ZnS-type FeN agrees quite well with the experimental value, but for the AFM NaCl phase the estimated value is 6.7% smaller than that observed experimentally. For ZnS-type FeN, metastable magnetic states are found for volumes larger than the equilibrium value. On the basis of an analysis of the atom- and orbital-projected density of states and orbital-projected Crystal Orbital Hamilton Population, the iron-nitrogen interactions in NM ZnS, AFM NaCl and FM CsCl structures are discussed. The leading Fe-N interactions is due to the d-p iron-nitrogen hybridization, while considerable s-p and p-p hybridizations are also observed in all three phases. The iron magnetic moment in FeN is found to be highly sensitive to the nearest-neighboring Fe-N distance. In particular, the magnetic moment shows an abrupt drop from a value of about 2 muB to zero with the reduction of the Fe-N distance for the ZnS and CsCl structures.Comment: 12 pages, 6 figure

Developing the MTO Formalism

We review the simple linear muffin-tin orbital method in the atomic-spheres approximation and a tight-binding representation (TB-LMTO-ASA method), and show how it can be generalized to an accurate and robust Nth order muffin-tin orbital (NMTO) method without increasing the size of the basis set and without complicating the formalism. On the contrary, downfolding is now more efficient and the formalism is simpler and closer to that of screened multiple-scattering theory. The NMTO method allows one to solve the single-electron Schroedinger equation for a MT-potential -in which the MT-wells may overlap- using basis sets which are arbitrarily minimal. The substantial increase in accuracy over the LMTO-ASA method is achieved by substitution of the energy-dependent partial waves by so-called kinked partial waves, which have tails attached to them, and by using these kinked partial waves at N+1 arbitrary energies to construct the set of NMTOs. For N=1 and the two energies chosen infinitesimally close, the NMTOs are simply the 3rd-generation LMTOs. Increasing N, widens the energy window, inside which accurate results are obtained, and increases the range of the orbitals, but it does not increase the size of the basis set and therefore does not change the number of bands obtained. The price for reducing the size of the basis set through downfolding, is a reduction in the number of bands accounted for and -unless N is increased- a narrowing of the energy window inside which these bands are accurate. A method for obtaining orthonormal NMTO sets is given and several applications are presented.Comment: 85 pages, Latex2e, Springer style, to be published in: Lecture notes in Physics, edited by H. Dreysse, (Springer Verlag

Third-Generation TB-LMTO

We describe the screened Korringa-Kohn-Rostoker (KKR) method and the third-generation linear muffin-tin orbital (LMTO) method for solving the single-particle Schroedinger equation for a MT potential. The simple and popular formalism which previously resulted from the atomic-spheres approximation (ASA) now holds in general, that is, it includes downfolding and the combined correction. Downfolding to few-orbital, possibly short-ranged, low-energy, and possibly orthonormal Hamiltonians now works exceedingly well, as is demonstrated for a high-temperature superconductor. First-principles sp3 and sp3d5 TB Hamiltonians for the valence and lowest conduction bands of silicon are derived. Finally, we prove that the new method treats overlap of the potential wells correctly to leading order and we demonstrate how this can be exploited to get rid of the empty spheres in the diamond structure.Comment: latex2e, 32 printed pages, Postscript figs, to be published in: Tight-Binding Approach to Computational Materials Science, MRS Symposia Proceedings No. 491 (MRS, Pittsburgh, 1998

The Influence of a Reform-Based Mathematics Methods Course on Preservice Teachers’ Beliefs

Beliefs about teaching mathematics and urban students’ ability to learn mathematics are often overlooked in the discourse on highly qualified teachers. Altering teacher experiences has the potential to change their beliefs. It was found in this qualitative case study that preservice teachers’ beliefs about teaching mathematics to urban students were changed after teachers taught brief sample lessons to their peers and watched video episodes of quality teaching. These findings suggest preservice teacher beliefs can be positively changed after taking reform-based mathematics methods courses. Additional studies are needed to determine if these changes can be sustained during teacher induction

Evaluation of the two-photon absorption characteristics of GaSb/GaAs quantum rings

The optical parameters describing the sub-bandgap response of GaSb/GaAs quantum rings solar cells have been obtained from photocurrent measurements using a modulated pseudomonochromatic light source in combination with a second, continuous photo-filling source. By controlling the charge state of the quantum rings, the photoemission cross-sections describing the two-photon sub-bandgap transitions could be determined independently. Temperature dependent photo-response measurements also revealed that the barrier for thermal hole emission from the quantum rings is significantly below the quantum ring localisation energy. The temperature dependence of the sub-bandgap photo-response of the solar cell is also described in terms of the photo-and thermal-emission characteristics of the quantum rings. (C) 2014 AIP Publishing LLC

Implementing tradable permits for sulfur oxides emissions : a case study in the South Coast Air Basin

Tradable emissions permits have important theoretical advantages over source-specific technical standards as a means for controlling pollution. Nonetheless, difficulties can arise in trying to implement an efficient, competitive market in emissions permits. Simple workable versions of the market concept may fail to achieve the competitive equilibrium, or to take account of important complexities in the relationship between the pattern of emissions and the geographical distribution of pollution. Existing regulatory law may severely limit the range of market opportunities that states can adopt. This report examines the feasibility of tradable permits for controlling particulate sulfates in the Los Angeles airshed. Although the empirical part of the paper deals with a specific case, the methods developed have general applicability. Moreover, the particular market design that is proposed -- an auction process that involves no net revenue collection by the state -- has attractive features as a general model

Barium Concentration in Rock Varnish: Implications for Calibrated Rock Varnish Dating Curves

Cation-ratio dating of rock varnish is a recently developed technique for obtaining surface exposure ages of a wide variety of geomorphic surfaces. As originally proposed, the technique utilizes a ratio among minor cations [(K+Ca)/Ti] in rock varnish. Although this varnish cation ratio is related to the Ti concentration, it can also be affected by the presence of Ba that may be partially included in the analyzed concentration of Ti. Barium is a minor constituent found in virtually all rock varnishes sampled from the Lake Mead area, Las Vegas Valley, and the Crater Flat region of southern Nevada. Barium is heterogeneously distributed in rock varnish, associated predominantly with Mn and secondarily with sulfur (detrital barite). Barium concentrations are apparently greater in varnishes found on young surfaces (\u3c 100 ka) than in varnishes found on older surfaces (\u3e 500 ka), and they are apparently greater in varnishes on low elevation surfaces than in varnishes on hill-slope or ridge deposits. In energy dispersive spectroscopy (EDS), Ba Lα and Lβ peaks overlap with Ti Kα and Kβ peaks. Unless decomposed , the overlapping peaks may yield erroneously large values for Ti. We have compared the effect of Ba concentration on calculated varnish cation ratios using: (I) quantitative EDS with the scanning electron microscope (SEM) that decomposes Ti and Ba peaks; (2) quantitative wavelength-dispersive spectroscopy (WDS) with an electron probe microanalyzer (EPM); (3) semiquantitative EDS with the SEM that decomposes Ti and Ba peaks; and (4) semi-quantitative EDS with the SEM that does not decompose Ti and Ba lines. Results suggest small amounts of Ba relative to Ti will not significantly change the value of the calculated varnish cation ratio with or without decomposition. However, if Ba concentrations are high relative to Ti, the effect on cation ratios is pronounced, resulting in anomalously low cation ratios. As younger varnishes and varnishes on topographically lower surfaces apparently have higher Ba concentrations, the effect of Ba on cation ratios calculated for younger rock varnishes and lower surfaces will be greater

Field trials of a methodology for locomotive brake testing to assess friction enhancement in the wheel/rail interface using a representative leaf layer

There are two options for testing the performance of rail vehicles and the application of material to the wheel/rail interface to influence friction, and therefore braking performance, in a low adhesion environment: laboratory work which is not representative of conditions in the field, and expensive track tests using fully instrumented modern vehicles largely using low adhesion simulants that are not representative of those that occur in the real world and usually applied over great lengths of track. This paper presents a third option: low-cost track tests. We determined the minimum of equipment and resources needed to produce low adhesion using a method more representative on Autumn conditions on rail and monitor the performance of rail vehicles when braking on it. This was mainly targeted at use for testing products applied to the wheel/rail interface to enhance traction, hence the need for real low adhesion causes. We present the methodology that we have developed, and some initial results showing that using it we can generate a low adhesion scenario when braking from 10 mph. This can be used to develop mitigation solutions for low adhesion in a more cost effective manner

Simulation of the enhanced infrared photoresponse of type-II GaSb/GaAs quantum ring solar cells

The extended photo-response of solar cells containing ten periods of GaSb/GaAs quantum rings imbedded in the p-i-n junction has been described using a single-band representation of the type-II quantum ring structure. By fitting the experimental data, the authors were able to deduce that the quantum rings are well represented by a Gaussian height distribution and a large valence band discontinuity. The simulated band of states is shown to be well matched to the photoluminescence analysis of the structure, with the inhomogeneous size distribution resulting in a band of hole states roughly 390 meV above the valence band

A data-driven functional projection approach for the selection of feature ranges in spectra with ICA or cluster analysis

Prediction problems from spectra are largely encountered in chemometry. In addition to accurate predictions, it is often needed to extract information about which wavelengths in the spectra contribute in an effective way to the quality of the prediction. This implies to select wavelengths (or wavelength intervals), a problem associated to variable selection. In this paper, it is shown how this problem may be tackled in the specific case of smooth (for example infrared) spectra. The functional character of the spectra (their smoothness) is taken into account through a functional variable projection procedure. Contrarily to standard approaches, the projection is performed on a basis that is driven by the spectra themselves, in order to best fit their characteristics. The methodology is illustrated by two examples of functional projection, using Independent Component Analysis and functional variable clustering, respectively. The performances on two standard infrared spectra benchmarks are illustrated.Comment: A paraitr