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Search Publications by

John Vinson (Fed)

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Displaying 1 - 25 of 31

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

January 12, 2022
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

Revisiting a local, real-space approach to dielectric screening calculations

January 12, 2022
Eric L. Shirley, John Vinson
Various many-body perturbation theory techniques for calculating electron behavior rely on W, the screened Coulomb interaction. The screening requires complete knowledge of the dielectric response of the electronic system, and the delity of the calculated

Elucidating the local atomic and electronic structure of amorphous oxidized superconducting niobium films

December 16, 2021
Thomas Harrelson, Evan Sheridan, Ellis Kennedy, John Vinson, Alpha N'Diaye, M. Altoe, Alex Weber-Bargioni, Adam Schwartzberg, Irfan Siddiqi, D. Ogletree, Mary Scott, Sinead Griffin
Qubits made from superconducting materials are a mature platform for quantum information science application such as quantum computing. However, materials-based losses are now a limiting factor in reaching the coherence times needed for applications. In

Origin of enhanced water oxidation activity in an iridium single atom anchored on NiFe oxyhydroxide catalyst

August 31, 2021
Xueli Zheng, Jing Tang, Allesandro Gallo, Jose A. Garrido Torres, Xiaoyun Yu, Peter Ercius, Haiyan Mao, Emily Been, Constantine J. Athanitis, Sirine C. Fakra, Chengyu Song, Ryan Davis, Jeffrey A. Reimer, John Vinson, Michal Bajdich, Yi Cui
The efficiency of the synthesis of renewable fuels and feedstocks from electrical sources is limited, at present, by the sluggish water oxidation reaction. Single-atom catalysts (SACs) with a controllable coordination environment and exceptional atom

Coulombically-stabilized oxygen hole polarons enable fully reversible oxygen redox

July 1, 2021
Iwnetim I. Abate, Chaitanya D. Pemmaraju, Se-Young Kim, Sami Sainio, Brian Moritz, John Vinson, Michael F. Toney, Wanli Yang, William E. Gent, Thomas P. Devereaux, Linda F. Nazar, William C. Chueh
Stabilizing high-valent redox couples and exotic electronic states necessitates an understanding of the stabilization mechanism. In oxides, whether they are being considered for energy storage or computing, highly oxidized oxide-anion species rehybridize

Database of Ab Initio L-edge X-ray Absorption Near Edge Structure

June 11, 2021
Yiming Chen, Chi Chen, Chen Zheng, Shyam Dwaraknath, Matthew K. Horton, Jordi Cabana, John J. Rehr, John Vinson, Alan K. Dozier, Kristin A. Persson, Shyue P. Ong
The L-edge X-ray Absorption Near Edge Structure (XANES) is widely used in the characterization of transition metal compounds. Here, we report the development of a database of computed L-edge XANES using the multiple scattering theory-based FEFF9 code. The

The OCEAN Project

March 10, 2021
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

Operando Study of Thermal Oxidation of Monolayer MoS2

March 1, 2021
Sangwook Park, Angel Garcia-Esparza, Hadi Abroshan, Baxter Abraham, John Vinson, Allesandro Gallo, Dennis Nordlund, Joonsuk Park, Taeho R. Kim, Roberto Alonso-Mori, Dimosthenis Sokaras, Xiaolin Zheng
Monolayer MoS2 is a promising semiconductor to overcome the physical dimension limits of the microelectronic devices. Understanding the thermochemical stability of MoS2 is essential since these devices generate heat and are susceptible to oxidative

The anisotropy in the optical constants of quartz crystals for soft X-rays

February 19, 2021
Anna Andrle, Phillipp H?nicke, John Vinson, Richard Quintanilha, Qais Saadeh, Sebastian Heidenreich, Frank Scholze, Victor Soltwisch
The refractive index of a y-cut SiO2 crystal surface is reconstructed from orientation-dependent soft X-ray reflectometry measurements in the energy range from 45 to 620 eV. Owing to the anisotropy of the crystal structure in the (100) and (001) directions

Site-Specific Structure at Multiple Length Scales in Kagome Quantum Spin Liquid Candidates

December 14, 2020
Rebecca W. Smaha, Idris Boukahil, Charles J. Titus, Jack Mingde Jiang, John P. Sheckelton, Wei He, JiaJia Wen, John Vinson, SuYin G. Wang, Yu-Sheng Chen, Simon J. Teat, Thomas P. Devereaux, Chaitanya D. Pemmaraju, Young S. Lee
Realizing a quantum spin liquid (QSL) ground state in a real material is a leading issue in condensed matter physics research. In this pursuit, it is crucial to fully characterize the structure and influence of defects, as these can significantly affect

Restricting Orbital Angular Momentum by Transverse Coherence

September 5, 2020
Ronald L. Cappelletti, John T. Vinson
A traveling wave or wave packet may possess orbital angular momentum in the form of a phase vortex about its axis of propagation. These orbital angular momentum states are a general wave phenomenon, and, as such, can be realized for individual wave packets

Revealing Electronic Signature of Lattice Oxygen Redox in Lithium Ruthenates and Implications for High-Energy Li-ion Battery Material Designs

September 11, 2019
Yang Yu, Pinar Karayaylali, Stanislaw Nowak, Livia Giordano, Magali Gauthier, Wesley Hong, Ronghui Kuo, John Vinson, Dimosthenis Sokaras, Cheng-Jun Sun, Nenian Charles, Filippo Maglia, Roland Jung, Yang Shao-Horn
Anion redox in lithium transition metal oxides such as Li2RuO3 and Li2MnO3, has catalyzed intensive research efforts on the seek of first-row transition metal oxides that may boost up the energy density for lithium-ion batteries. The physical origin for

Resonant X-ray Emission and Valence-band Lifetime Broadening in LiNO3

August 28, 2019
John T. Vinson, Terrence J. Jach, Matthias Mueller, Rainer Unterumsberger, Burkhard Beckhoff
X-ray absorption and resonant inelastic x-ray scattering measurements are carried out on lithium nitrate LiNO3. Echoing previous studies on ammonium nitrate, the σ orbitals around the nitrogen atoms exhibit a large lifetime effect. Experimentally, this is

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

March 25, 2019
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

Identification of dopant site and its effect on electrochemical activity in Mn-doped Lithium Titanate

December 20, 2018
Harischchandra Singh, Mehmet Topsakal, Klaus Attenkofer, Tamar Wolf, Michal Leskes, Yandong Duan, Feng Wang, John Vinson, Deyu Lu, Anatoly Frenkel
We observed significant battery rate performance drop of nearly 20% in 1% Mn doped Lithium Titanate (LTO) compared to the pristine LTO. Using a combination of the X-ray absorption near edge structure experiment with theoretical modeling we demonstrated

Spectroscopic Signature of the Oxygen States in Peroxides

October 16, 2018
Zengqing Zhuo, Chaitanya D. Pemmaraju, John Vinson, Chunjing Jia, Brian Moritz, Ilkyu Lee, Shawn Sallies, Qinghao Li, Jinpeng Wu, Kehua Dai, Yi-De Chuang, Zahid Hussain, Feng Pan, Thomas P. Devereaux, Wanli Yang
Recent debates on the nonconventional oxygen behaviors in electrochemical devices have triggered a pressing demand of a reliable detection and understanding of non-divalent oxygen states beyond conventional oxygen absorption spectroscopy. Here, enabled by

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

March 5, 2018
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

Intrinsic Orbital Angular Momentum States of Neutrons

March 2, 2018
Ronald L. Cappelletti, Terrence J Jach, John T. Vinson
A recent neutron interferometry experiment attempted to observe the orbital angular momentum (OAM) of neutron de Broglie waves of neutron de Broglie waves using a spiral phase (SPP) (Nature 525, 504 (2015) [1]). Based upon conventional neutron optical

Resonant X-ray Emission of Hexagonal Boron Nitride

November 9, 2017
John T. Vinson, Terrence J Jach, Matthias Mueller, Rainer Unterumsberger, Burkhard Beckhoff
The electronic structure of hexagonal boron nitride ({\it h}-BN) is explored using measurements of x-ray absorption and resonant inelastic x-ray scattering (RIXS) at the nitrogen K edge (1{\it s}) in tandem with calculations of the same using many-body

Temperature and Radiation Effects at the Fluorine K-edge in LiF

May 30, 2017
Craig P. Schwartz, Francisco Ponce, Stephan Friedrich, Stephen P. Cramer, John Vinson, David Prendergast
The F K-edge of LiF is studied both experimentally and theoretically as a function of temperature. Instantaneous thermal fluctuations in atomic positions are shown in molecular dynamics simulations to increase in amplitude from 0.029 - 0.064 Å in the