7 papers
Deep Spin Defects in Zinc Oxide for High-Fidelity Single-Shot Readout
Shimin Zhang, Taejoon Park, Erik Perez +10
Wide-bandgap oxides such as ZnO are favorable hosts for spin defect qubits due to their dilute nuclear spin background and potential for ultra-high purity. Yet, a deep-level defect…
Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
Harshan Reddy Gopidi, Ruiqi Zhang, Yanyong Wang +5
Density functional theory (DFT) in chemistry and materials science aims for "chemical accuracy," but this goal is challenged by the need to approximate the exact exchange-correlati…
How Semilocal Are Semilocal Density Functional Approximations? -Tackling Self-Interaction Error in One-Electron Systems
Akilan Ramasamy, Lin Hou, Jorge Vega Bazantes +4
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in mod…
Rotational Phonons Drive Low-Energy Kinks in Cuprate Superconductors
Yanyong Wang, Manuel Engel, Christopher Lane +9
Angle-resolved photoemission spectroscopy (ARPES) reveals ubiquitous quasiparticle ``kinks'' near 70 meV and 40 meV across cuprate superconductors, often accompanied by…
Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate
Ruiqi Zhang, Yanyong Wang, Manuel Engel +12
Intriguing analogies between the nickelates and the cuprates provide a promising avenue for unraveling the microscopic mechanisms underlying high- superconductivity. While ele…
Advances and challenges of SCAN and r2SCAN density functionals in transition-metal compounds
Yubo Zhang, Akilan Ramasamy, Kanun Pokharel +4
Transition-metal compounds (TMCs) with open-shell d-electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to a di…