169 citations · 493 across the 16 of their papers we have counts for
16 papers
SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
Paul Saxe, Jessica Nash, Mohammad Mostafanejad +4
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, exe…
Compton scattering study of strong orbital delocalization in a LiNiO cathode
Veenavee Nipunika Kothalawala, Kosuke Suzuki, Johannes Nokelainen +17
Cobalt is used in Li-ion batteries, but it is expensive and could be replaced by nickel to deliver better performance at a lower cost. With this motivation, we discuss how the char…
Effect of disorder and doping on electronic structure and diffusion properties of LiVO
Mohammad Babar, Hasnain Hafiz, Zeeshan Ahmad +3
VO in its phase (LiVO) with excess lithium is a potential alternative to the graphite anode for lithium-ion batteries at low temperature and fast…
Redox oscillations in 18650-type lithium-ion cell revealed by in operando Compton scattering imaging
Kosuke Suzuki, Shunta Suzuki, Yuji Otsuka +12
Compton scattering imaging using high-energy synchrotron x-rays allows the visualization of the spatio-temporal lithiation state in lithium-ion batteries probed in-operando. Here,…
Interfacial Effects on Solid Electrolyte Interphase in Lithium-ion Batteries
Zeeshan Ahmad, Victor Venturi, Hasnain Hafiz +1
The existence of passivating layers at the interfaces is a major factor enabling modern lithium-ion (Li-ion) batteries. Their properties determine the cycle life, performance, and…
Identification of ferrimagnetic orbitals preventing spinel degradation by charge ordering in LiMnO
Hasnain Hafiz, Kosuke Suzuki, Bernardo Barbiellini +10
Spinel LiMnO is a key cathode material that is used extensively in commercial Li-ion batteries. A challenge with this material has been that the capacity of the battery…
Many-body effects in porphyrin-like transition metal complexes embedded in graphene
Andrew Allerdt, Hasnain Hafiz, Bernardo Barbiellini +2
We introduce a new computational method to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density m…
Engineering Three-Dimensional (3D) Out-of-Plane Graphene Edge Sites for Highly-Selective Two-Electron Oxygen Reduction Electrocatalysis
Daniel San Roman, Dilip Krishnamurthy, Raghav Garg +4
Selective two-electron oxygen reduction reaction (ORR) offers a promising route for hydrogen peroxide synthesis, and defective sp2 carbon-based materials are attractive, low-cost e…
Identifying a descriptor for d-orbital delocalization in cathodes of Li batteries based on x-ray Compton scattering
B. Barbiellini, K. Suzuki, Y. Orikasa +10
We discuss how x-ray Compton scattering spectra can be used for investigating the evolution of electronic states in cathode materials of Li batteries under the lithiation/delithiat…
Non-destructive measurement of in-operando lithium concentration in batteries via x-ray Compton scattering
K. Suzuki, B. Barbiellini, Y. Orikasa +9
Non-destructive determination of lithium distribution in a working battery is key for addressing both efficiency and safety issues. Although various techniques have been developed…
Fermi Arcs vs. Fermi Pockets in Electron-doped Perovskite Iridates
Junfeng He, H. Hafiz, Thomas R. Mion +11
We report on an angle resolved photoemission (ARPES) study of bulk electron-doped perovskite iridate, (Sr1-xLax)3Ir2O7. Fermi surface pockets are observed with a total electron cou…
Extracting the Redox Orbitals in Li Battery Materials with High-Resolution X-Ray Compton Scattering Spectroscopy
K. Suzuki, B. Barbiellini, Y. Orikasa +10
We present an incisive spectroscopic technique for directly probing redox orbitals based on bulk electron momentum density measurements via high-resolution x-ray Compton scattering…
Resolving unoccupied electronic states with laser ARPES in bismuth-based cuprate superconductors
Tristan L Miller, Minna Ärrälä, Christopher L. Smallwood +11
Angle-resolved photoemission spectroscopy (ARPES) is typically used to study only the occupied electronic band structure of a material. Here we use laser-based ARPES to observe a f…
A Minimal tight-binding model for ferromagnetic canted bilayer manganites
M. Baublitz, C. Lane, Hsin Lin +6
Half-metallicity in materials has been a subject of extensive research due to its potential for applications in spintronics. Ferromagnetic manganites have been seen as a good candi…
Spectroscopic evidence for negative electronic compressibility in a quasi-three-dimensional spin-orbit correlated metal
Junfeng He, T. Hogan, Thomas R. Mion +20
Negative compressibility is a sign of thermodynamic instability of open or non-equilibrium systems. In quantum materials consisting of multiple mutually coupled subsystems, the com…
Fermi-surface-free superconductivity in underdoped (Bi,Pb)(Sr,La)CuO (Bi2201)
Peter Mistark, Hasnain Hafiz, Robert S. Markiewicz +1
We show that hole-doped cuprates can harbor {\it Fermi-surface-free superconductivity} similar to the case of the pnictides. This occurs near the doping at which a new Fermi surfac…