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Search Publications by: Eric L. Shirley (Fed)

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Displaying 1 - 25 of 185

Lattice vibrations and the energy landscape of the isoelectronic semiconductor series CuBr, ZnSe, GaAs, and Ge: The special case of CuBr and its d-level chemistry

November 9, 2023
Author(s)
Joseph Woicik, Eric J. Cockayne, Eric L. Shirley, Igor Levin, Conan Weiland, Bruce D. Ravel, A. M. Milinda Abeykoon
We have examined the lattice vibrations and the energy landscape of the isoelectronic diamond and zincblende semiconductor series CuBr, ZnSe, GaAs, and Ge. Vibrations are found to be an increasing function of ionicity, with the cation sublattice always

Core-hole potentials and related effects

January 12, 2022
Author(s)
Eric L. Shirley, Lars G. Pettersson, D. Prendergast
We consider the constrained-occupancy and (linear-response) self-consistent-field methods for screening of core-hole potentials that affect core excitation near-edge spectra. The methods are not exact, but each has distinct advantages and limitations. The

Noble-metal dark-edge fermiology: core-hole memory and the "Zeeman Auger" effect

January 12, 2022
Author(s)
Eric L. Shirley, Joseph Woicik, Conan Weiland, Ahmed Rumaiz, Charles Cardot, Joshua Kas, John Rehr
Gold and platinum have the face-centered-cubic crystal structure, are considered noble metals, and differ by one in atomic number. Near-edge M4,5 x-ray absorption and resonant M4,5N6,7N6,7 Auger spectroscopy reveal "dark" edges and a photon-energy

Dielectric Function of Wurtzite GaN and AIN Thin Films

October 12, 2021
Author(s)
L X. Benedict, Eric L. Shirley, T Wethkamp, K Wilmers, C Cobet, N Esser, W Richter, M Cardona
We present measurements and calculations of the dielectric function of wurtzite GaN and AIN. Spectroscopic ellipsometry was used to determine ε (omega) of thin film samples in the energy range from 3 eV to 9.8 eV. Calculations of ε (omega) for the bulk

Multi-Pole Representation of the Dielectric Matrix

October 12, 2021
Author(s)
J A. Soininen, J J. Rehr, Eric L. Shirley
A good approximation for the electron self-energy or the electron quasiparticle properties is needed for an accurate calculation of x-ray absorption spectra. The GW approximation (GWA) has been found to be relatively reliable in predicting the

Soft X-Ray Fluorescence Studies of Solids

October 12, 2021
Author(s)
J A. Carlisle, Steven R. Blankenship, R N. Smith, Eric L. Shirley, L J. Terminello, J J. Jia, T A. Callcott, D L. Ederer
Resonant inelastic x-ray scattering (RIXS) has been observed in many systems above and below their core threshold. Below threshold, inelastic-loss features are observed, which disperse linearly with excitation energy, but as the excitation increases above

X-ray spectroscopic and first principles investigation of lead tungstate under pressure

August 26, 2021
Author(s)
Eric L. Shirley, Eric J. Cockayne, Joseph Woicik, James M. Ablett
High-energy-resolution fluorescence-detected (HERFD) near-edge x-ray absorption fine structure measurements performed at the Pb and W L3 absorption edges has been used to study the pressure dependence of the local atomic structure of PbWO4 from 0 GPa to 22

Blackbody Radiation Noise Broadening of Quantum Systems

April 22, 2021
Author(s)
Eric B. Norrgard, Stephen Eckel, Christopher L. Holloway, Eric L. Shirley
Precision measurements of quantum systems often seek to probe or must account for the interaction with blackbody radiation. Over the past several decades, much attention has been given to AC Stark shifts and stimulated state transfer. For a blackbody in

Quantum Blackbody Thermometry

April 22, 2021
Author(s)
Eric B. Norrgard, Stephen Eckel, Christopher L. Holloway, Eric L. Shirley
Blackbody radiation (BBR) sources are calculable radiation sources that are frequently used in radiometry, temperature dissemination, and remote sensing. Despite their ubiquity, blackbody sources, have a plethora of systematics (e.g., emissivity

2p x-ray absorption spectroscopy of 3d transition metal systems

April 3, 2021
Author(s)
Eric L. Shirley, John Vinson, Frank de Groot, Hebatalla Elnaggar, Federica Frati, Ru-pan Wang, Mario Delgado, Michel van Veenendaal, Maurits Haverkort, Robert Green, Yaroslav Kvashnin, Atsushi Hariki, Harry Ramanantoanina, Claude Daul, Bernard Delley, Michael Odelius, Marcus Lundberg, Oliver Kuhn, Sergey Bokarev, Keith Gilmore, Mauro Stener, Giovanni Fronzoni, Piero Decleva, Peter Kruger, Marius Retegan, Javier Fernandez-Rodriguez, Gerritt van der Laan, Yves Joly, Christian Vorwerk, Claudia Draxl, John Rehr, Arata Tanaka, Hidekazu Ikeno
A variety of methods are presented that are presently used to treat x-ray absorption spectra of transition-metal 2p edges in a wide range of compounds. Different methods include different methods of chemical realism versus featuring the simplifications of

A new model dielectric function for loss functions and electron damping

March 10, 2021
Author(s)
Eric L. Shirley
Trends in the zeroth frequency moment of the imaginary part of the dielectric function are studied for a wide range of metals, semiconductors and insulators. These results are combined with estimates for the inverse-first moment (related by Kramers-Kronig

Betraying excitonic processes and chemical bonding in MoS2 by x-ray-absorption near-edge structure and resonant-Auger electron emission

March 10, 2021
Author(s)
Joseph Woicik, Nicholas F. Quackenbush, Conan Weiland, Eric L. Shirley, Abdul K. Rumaiz, Michael T. Brumbach, James M. Ablett
Electron core-hole processes at absorption edges sport several signatures, primarily in the form of bound states and/or excitonic enhancement. Through analysis of the resonant-Raman Auger effect for the 2-dimensional transition-metal dichalcogenide MoS2

Charge-transfer satellites in the photoemission and x-ray absorption spectra of SrTiO3 and TiO2: Experiment and first-principles theory

March 10, 2021
Author(s)
Eric L. Shirley, Joseph Woicik, Cherno Jaye, Daniel A. Fischer, Abdul K. Rumaiz, Joshua J. Kas, John J. Rehr, Conan Weiland
Complete ab initio real-time cumulant and Bethe-Salpeter-equation calculations accurately capture the detailed satellite structure observed in both the photoemission and x-ray absorption spectra of the transition-metal compounds SrTiO3 and TiO2. Real-space

Core-hole processes in photoemission and x-ray absorption by resonant-Auger electron spectroscopy and first-principles theory

March 10, 2021
Author(s)
Eric L. Shirley, Joseph Woicik, Conan Weiland, James M. Ablett, Abdul K. Rumaiz, Michael T. Brumbach, Joshua J. Kas, John J. Rehr
The electron-core-hole interaction is critical for proper interpretation of core-level spectroscopies commonly used as structural tools in materials' science. Resonant Auger- electron spectroscopy can uniquely identify exciton, shake, and charge-transfer

The OCEAN Project

March 10, 2021
Author(s)
Eric L. Shirley, John T. Vinson, Keith Gilmore
This chapter presents a high-level description of a suite of programs denoted by the acronym OCEAN (Obtaining Core Excitation spectra ab initio and with NBSE), where NBSE denotes the underlying NIST Bethe-Salpeter Equation program. The main computational

Design, calibration, and application of a cryogenic low-background infrared radiometer for spectral irradiance and radiance measurements from 4 um to 20 um wavelength

March 2, 2021
Author(s)
Simon G. Kaplan, Solomon Woods, Eric L. Shirley, Adriaan C. Carter, Timothy M. Jung, James E. Proctor, Dale R. Sears, Jinan Zeng
We have constructed, calibrated, and tested a cryogenic low-background infrared radiometer for both spectral radiance and irradiance measurements over the 4 um to 20 um wavelength range. The radiometer has been used to compare two primary methods for

Probing the Participation of Oxygen Redox in the Electrochemical Cycling of Li-Rich Li2IrO3

March 25, 2019
Author(s)
Eric L. Shirley, John T. Vinson, Liang Li, Maria K. Chan, Joong S. Park, Eungje Lee, John W. Freeland, Zhenpeng Yao, Fernando Castro, Timothy T. Fister, Christopher M. Wolverton, Michael Thackeray
To exploit extra capacity beyond the traditionally postulated transition metal redox in Li-ion batteries, it is imperative to understand the exact role of oxygen in the charge compensation, i.e., what triggers the electron occupation change in oxygen and

Imaging catalytic CO2 reduction on Cu2O (110) -- A First-Principles study

March 5, 2018
Author(s)
Eric L. Shirley, John T. Vinson, Liang Li, Maria K. Chan, Jeffry Greeley, Jeffrey R. Guest, Rui Zhang
Balancing global energy needs against increasing greenhouse gas emissions requires new methods for efficient CO2 reduction. While photoreduction of CO2 is promising, the rational design of photocatalysts hinges on precise characterization of the surface