633 citations · 3.9k across the 58 of their papers we have counts for
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Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach
Yubo Zhang, Da Ke, Rohan Maniar +4
In density functional theory, the SCAN (Strongly Constrained and Appropriately Normed) and r2SCAN functionals significantly improve over generalized gradient approximation function…
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…
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…
Challenges for density functional theory in simulating metal-metal singlet bonding: a case study of dimerized VO2
Yubo Zhang, Da Ke, Junxiong Wu +5
VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase characterized by V-V dimerized structures, to a metallic rutile (R) phase above 340 Kelvin. Thi…
Comparing first-principles density functionals plus corrections for the lattice dynamics of YBaCuO
Jinliang Ning, Christopher Lane, Bernardo Barbiellini +5
The enigmatic mechanism underlying unconventional high-temperature superconductivity, especially the role of lattice dynamics, has remained a subject of debate. Theoretical insight…
Evidence of Weyl Fermion Enhanced Thermal Conductivity Under Magnetic Fields in Antiferromagnetic Topological Insulator Mn(Bi(1-x)Sb(x))2Te4
Robert A. Robinson, Seng Huat Lee, Lujin Min +3
We report thermal conductivity and Seebeck effect measurements on Mn(Bi1-xSbx)2Te4 (MBST) with x = 0.26 under applied magnetic fields below 50 K. Our data shows clear indications o…