309 citations · 995 across the 17 of their papers we have counts for
12 papers · 1 filter
Titanium and titanium oxides at the K- and L-edges: validating theoretical calculations of X-ray absorption and X-ray emission spectra with measurements
Karina Bzheumikhova, John Vinson, Rainer Unterumsberger +5
Using well-calibrated experimental data we validate theoretical X-ray absorption spectroscopy (XAS) as well as X-ray emission spectroscopy (XES) calculations for titanium (Ti), tit…
Multi-code Benchmark on Simulated Ti K-edge X-ray Absorption Spectra of Ti-O Compounds
Fanchen Meng, Benedikt Maurer, Fabian Peschel +7
X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulate…
Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files
Matthew R. Carbone, Fanchen Meng, Christian Vorwerk +7
First-principles computational spectroscopy is a critical tool for interpreting experiment, performing structure refinement, and developing new physical understanding. Systematical…
Coulombically-stabilized oxygen hole polarons enable fully reversible oxygen redox
Iwnetim I. Abate, C. Das Pemmaraju, Se Young Kim +10
Stabilizing high-valent redox couples and exotic electronic states necessitate an understanding of the stabilization mechanism. In oxides, whether they are being considered for ene…
Faster Exact Exchange in Periodic Systems using Single-precision Arithmetic
John Vinson
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the…
Speciation of FeS and FeS by means of X-ray Emission Spectroscopy using a compact full-cylinder von Hamos spectrometer
Malte Wansleben, John Vinson, André Wählisch +4
We present Fe K X-ray emission (XES) and Fe K X-ray absorption spectra (XAS) of Iron(II)sulfide (FeS) and Iron(II)disulfide (FeS). While XES and XAS offer different discrimi…
Fast, efficient, and accurate dielectric screening using a local, real-space approach
John Vinson, Eric L. Shirley
Various many-body perturbation theory techniques for calculating electron behavior rely on {\it W}, the screened Coulomb interaction. Computing {\it W} requires complete knowledge…
Resonant X-ray Emission and Valence-band Lifetime Broadening in LiNO
John Vinson, Terrence Jach, Matthias Müller +2
X-ray absorption and resonant inelastic x-ray scattering measurements are carried out on lithium nitrate LiNO. The orbitals around the nitrogen atoms exhibit a large lifeti…
Enabling photoemission electron microscopy in liquids via graphene-capped microchannel arrays
Hongxuan Guo, Evgheni Strelcov, Alexander Yulaev +7
Photoelectron emission microscopy PEEM is a powerful tool to spectroscopically image dynamic surface processes at the nanoscale but is traditionally limited to ultra high or modera…
Accurate X-Ray Absorption Predictions for Transition Metal Oxides: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory
Yufeng Liang, John Vinson, Sri Pemmeraju +3
Constrained-occupancy self-consistent-field (SCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first-principle…
Understanding and Control of Bipolar Doping in Copper Nitride
Angela N Fioretti, Craig P Schwartz, John Vinson +10
Semiconductor materials that can be doped both n-type and p-type are desirable for diode-based applications and transistor technology. Copper nitride (Cu3N) is a metastable semicon…
Bethe-Salpeter Equation Calculations of Core Excitation Spectra
J. Vinson, E. L. Shirley, J. J. Rehr +1
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), an…