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Search Publications by: Eric L. Shirley (Fed)

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Displaying 26 - 50 of 185

Local structural distortions in strained BaSrTiO3 thin films

September 28, 2017
Author(s)
Joseph C. Woicik, Eric L. Shirley, Keith Gilmore, K E. Andersen, C S. Hellberg
The local atomic structures in Ba0.5Sr0.5TiO3 thin films grown on MgO(001) substrates have been determined by density functional theory calculations and Ti K-edge x-ray absorption fine-structure measurements. Films with either c > a or c

High-resolution valence and core excitation spectra of solid C60 via first-principles calculations and experiment

March 8, 2017
Author(s)
Eric L. Shirley, Keith Gilmore, Josh J. Kas, John J. Rehr, Fernando D. Vila, Frederic Fossard, Gilles Hug
We present calculated optical and carbon 1s near-edge spectra of crystalline and molecular C60 and those measured with high-resolution electron energy-loss spectroscopy. The near-edge calculations are carried out using three different methods: solution of

Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory

March 2, 2017
Author(s)
Yufeng Liang, John Vinson, Chaitanya D. Pemmaraju, Walter Drisdell, Eric L. Shirley, David Prendergast
The self-consistent-field method and the many-body approach are two cornerstones for obtaining electronic excitations from first- principles. Using the two distinct theories, we study the O 1s core excitations that have become increasingly important for

Ultrafast modulation of x-ray absorption by coherent phonon excitations

February 1, 2017
Author(s)
Eric L. Shirley, Jannick Weisshaupt, Michael Woerner, Marc J. Vrakking, Thomas Elsaesser, Andreas Borgschulte
X-ray absorption in solids promotes an electron from an atomic core level to the conduction band states, and near-edge spectra structure gives insight into local atomic geometry and chemical bonding effects. Based on a novel implementation of femtosecond x

Refined treatment of single-edge diffraction effects in radiometry

July 14, 2016
Author(s)
Eric L. Shirley
This work treats diffraction corrections in radiometry for cases of point and extended sources in symmetric three-element systems. It considers diffraction effects for both spectral power and total power in cases of Planckian sources. This improves upon an

Large-scale core-level Bethe-Salpeter equation calculations

August 31, 2015
Author(s)
Keith Gilmore, John Vinson, Eric L. Shirley, David Prendergast, Chaitanya D. Pemmaraju, Josh J. Kas, John J. Rehr, Fernando D. Vila
We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including x-ray absorption (XAS), x-ray emission (XES), and both resonant and non-resonant inelastic x-ray scattering spectra (N/RIXS)

Results of aperture area comparisons for exo-atmospheric total solar irradiance measurements

November 13, 2013
Author(s)
Bettye C. Johnson, Maritoni A. Litorja, Joel B. Fowler, Eric L. Shirley, James J. Butler, Robert A. Barnes
Exo-atmospheric solar irradiance measurements made by the solar irradiance community since 1978 incorporate limiting apertures with diameters measured by a number of metrology laboratories using a variety of techniques. Knowledge of the aperture area is a

The distance dependences and spatial uniformities of spectral irradiance standard lamps

October 19, 2012
Author(s)
Howard W. Yoon, Gary D. Graham, Robert D. Saunders, Yuqin Zong, Eric L. Shirley
We describe the characterization of a group of NIST spectral irradiance lamps at longer distances and larger angles than are typically issued by NIST. The spectral irradiances from the FEL lamps were measured from 50 cm to 150 cm at 8 different distances

Validation of the dissemination of spectral irradiance values using FEL lamps

September 27, 2012
Author(s)
Bettye C. Johnson, Gary D. Graham, Robert D. Saunders, Howard W. Yoon, Eric L. Shirley
Scales of spectral irradiance are disseminated from NIST by assignment of values to FEL-type lamp standards for defined conditions. These lamp standards can be used for absolute calibration of irradiance radiometers, or more typically, be used in

Theoretical optical and x-ray spectra of liquid and solid H2O

January 3, 2012
Author(s)
Eric L. Shirley, Joshua J. Kas, J. T. Vinson, Fernando D. Vila, John J. Rehr
Theoretical optical and x-ray spectra of model structures of water and ice are calculated using a many-body perturbation theory, Bethe-Salpeter equation (BSE) approach implemented in the valence- and core-excitation codes AI2NBSE and OCEAN. These codes use

Electronic structures of lithium battery interphase compounds: comparison between inelastic x-ray scattering measurements and theory

December 13, 2011
Author(s)
Eric L. Shirley, Timothy Fister, Moritz Schmidt, Paul Fenter, Christopher Johnson, Michael Slater, Maria K. Chan
In lithium ion batteries, decomposition of the electrolyte near an electrode surface can play a crucial role in determining the device’s long-term performance. The reactivity and the low core binding energy of lithium, carbon, oxygen, and fluorine have

Structure of lithium peroxide

September 12, 2011
Author(s)
Eric L. Shirley, Maria K. Chan, Naba Karan, Mahalingam Balasubramanian, Yang Ren, Jeffrey P. Greeley, Timothy T. Fister
The reliable identification of lithium oxides species, especially lithium peroxide (Li2O2), is of vital importance to the study of Li-air batteries. Previous x-ray diffraction studies of Li2O2 resulted in the proposal of two disparate structures by Féher

Bethe-Salpeter Equation Calculations of Core Excitation Spectra

March 4, 2011
Author(s)
Eric L. Shirley, Vinson T. John, John J. Rehr, Joshua J. Kas
We present a hybrid approach for GW/Bethe-Salpeter Equation (BSE) calculations of core excitation spectra, including x-ray absorption (XAS), electron energy loss spectra (EELS), and nonresonant inelastic x-ray scattering (NRIXS). The method is based on ab

Electron Dynamics of Crystalline 4-He at High Pressures

October 29, 2010
Author(s)
Eric L. Shirley, H. K. Mao, Yang Ding, Peter Eng, Yong Q. Cai, Paul Chow, Yuming Xiao, Jinfu Shu, Russell J. Hemley, Chichang Kao, Wendy L. Mao
At high pressures, helium crystallizes as a unique insulator with the widest known electronic band gap. However, in the vicinity of the band gap and above, electronic excitations have been previously inaccessible to direct measurements. Using an optimized

Many-Pole Model of Inelastic Losses Applied to Calculations of XANES

December 16, 2009
Author(s)
Eric L. Shirley, Joshua J. Kas, J. T. Vinson, N. Trcera, D. Cabaret, John J. Rehr
Conventional Kohn-Sham band-structure methods for calculating deep-core x-ray spectra typically neglect photo-electron self-energy effects, which give rise to an energy dependent shift and broadening of the spectra. Here an a posteriori procedure is

Sources of Differences in On-Orbit Total Solar Irradiance Measurements

July 13, 2009
Author(s)
James J. Butler, R Barnes, B. Carol Johnson, Joseph P. Rice, Eric L. Shirley
There is a 5 W/m2 difference between current on-orbit Total Solar Irradiance (TSI) measurements. On 18-20 July 2005, a workshop was held at the National Institute of Standards and Technology (NIST) in Gaithersburg, Maryland that focused on understanding

The-Final-State Symmetry of Na 1s Core-shell Excitons in NaCl and NaF

July 8, 2009
Author(s)
Eric L. Shirley, K. P. Nagle, G T. Seidler, T. T. Fister, J. A. Bradley, F. C. Brown
We report measurements of the Na 1s contribution to the nonresonant inelastic x-ray scattering (NRIXS) from NaCl and NaF. Prior x-ray absorption studies have observed two pre-edge excitons in both materials. The momentum transfer-dependence (q-dependence)

Modeling Core-Hole Screening in Core-Excitation Spectroscopies

October 16, 2008
Author(s)
Eric L. Shirley, J A. Soininen, J J. Rehr
We consider screening of the core-hole potential experienced by the ejected electron in core-excitation processes. This potential affects near-edge structure strongly, but it appears difficult to consistently obtain reliable screened core-hole potentials

NIST Diffraction Program for Diffraction Corrections in Radiometry

October 16, 2008
Author(s)
Eric L. Shirley, Raju V. Datla
This package contains the documentation for a program that computes diffraction corrections for simple radiometric applications. A diskette containing the program executable and files for sample calculations is also included.

Straight-edge Diffraction of Planck Radiation

October 16, 2008
Author(s)
Peter J. Mohr, Eric L. Shirley
The irradiance diffraction profile of a straight edge is given as a Taylor series in powers of the distance from the geometrical shadow boundary to any point in the profile for monochromatic radiation. The coefficients of the series, which are obtained as