87 citations · 182 across the 27 of their papers we have counts for
18 papers · 1 filter
Rationalizing defect formation energies in metals and semiconductors with semilocal density functionals
Jorge Vega Bazantes, Timo Lebeda, Akilan Ramasamy +4
The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functi…
Artificial Symmetry Breaking by Self-Interaction Error
Lin Hou, Cody Woods, Yanyong Wang +7
Symmetry is a cornerstone of quantum mechanics and materials theory, underpinning the classification of electronic states and the emergence of complex phenomena such as magnetism a…
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…
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…
Discovery of a Highly Anisotropic Type-II Ferromagnetic Weyl State Exhibiting a 3D Quantum Hall Effect
Yingdong Guan, Abhinava Chatterjee, Trace Bivens +13
Topological semimetals, particularly Weyl semimetals (WSMs), are crucial platforms for exploring emergent quantum phenomena due to their unique electronic structures and potential…
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…