148 citations · 670 across the 37 of their papers we have counts for
39 papers
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…
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…
Oxygen vacancy formation in ZnSeTe blue quantum dot light-emitting diodes
Shaun Tan, Sujin Park, Seung-Gu Choi +9
Recent advancements have led to the development of bright and heavy metal-free blue-emitting quantum dot light-emitting diodes (QLEDs). However, consensus understanding of their di…
Morphological and Chemical Changes in Cd-free Colloidal QD-LEDs During Operation
Ruiqi Zhang, Jamie Geng, Shaun Tan +12
Heavy metal-free quantum-dot light-emitting devices (QD-LEDs) have demonstrated remarkable brightness, saturated color, and high efficiencies across a broad spectral range. However…
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…
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…
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…
Predicting Organic-Inorganic Halide Perovskite Photovoltaic Performance from Optical Properties of Constituent Films through Machine Learning
Ruiqi Zhang, Brandon Motes, Shaun Tan +7
We demonstrate a machine learning (ML) approach that accurately predicts the current-voltage behavior of 3D/2D-structured (FAMA)Pb(IBr)3/OABr hybrid organic-inorganic halide perovs…
Accurate Electron-phonon Interactions from Advanced Density Functional Theory
Yanyong Wang, Manuel Engel, Christopher Lane +9
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functiona…
Towards chemical accuracy for chemi- and physisorption with an efficient density functional
Manish Kothakonda, Ruiqi Zhang, Jinliang Ning +4
Understanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challengi…
First-principles phase diagram of an interacting ionic chain
Jamin Kidd, Ruiqi Zhang, Shao-Kai Jian +1
The widely-used Kohn-Sham implementation of density functional theory (DFT) maps a system of interacting electrons onto an auxiliary non-interacting one and is presumably inaccurat…
Exposing nontrivial flat bands and superconducting pairing in infinite-layer nickelates
Ruiqi Zhang, Cheng-Yi Huang, Mehdi Kargarian +5
Flat bands coupled with magnetism and topological orders near or at the Fermi level are well known to drive exotic correlation physics and unconventional superconductivity. Here, b…
Assessing r2SCAN meta-GGA functional for structural parameters, cohesive energy, mechanical modulus and thermophysical properties of 3d, 4d and 5d transition metals
Haoliang Liu, Xue Bai, Jingliang Ning +7
The recent development of the accurate and efficient semilocal density functionals on the third rung of Jacob's ladder of density functional theory such as the revised regularized…
Second Dome of Superconductivity in YBaCuO at High Pressure
Johannes Nokelainen, Matthew E. Matzelle, Christopher Lane +6
Evidence is growing that a second dome of high- superconductivity can be accessed in the cuprates by increasing the doping beyond the first dome. Here we use \emph{ab…
Emergence of competing electronic states from non-integer nuclear charges
James W. Furness, Ruiqi Zhang, Jamin Kidd +1
Understanding many-electron phenomena with competing near-degenerate electronic states is of fundamental importance to chemistry and condensed matter physics. One of the most signi…
High-throughput screening assisted discovery of a stable layered anti-ferromagnetic semiconductor: CdFeP2Se6
Manish Kothakonda, Yanglin Zhu, Yingdong Guan +8
Recent advances in two-dimensional (2D) magnetism have heightened interest in layered magnetic materials due to their potential for spintronics. In particular, layered semiconducti…
Competing Incommensurate Spin Fluctuations and Magnetic Excitations in Infinite-Layer Nickelate Superconductors
Christopher Lane, Ruiqi Zhang, Bernardo Barbiellini +4
The recently discovered infinite-layer nickelates show great promise in helping to disentangle the various cooperative mechanisms responsible for high-temperature superconductivity…
Peierls distortion driven multi-orbital origin of charge density waves in the undoped infinite-layer nickelate
Ruiqi Zhang, Christopher Lane, Johannes Nokelainen +5
Understanding similarities and differences between the cuprate and nickelate superconductors is drawing intense current interest. Competing charge orders have been observed recentl…
Topological spiral magnetism in the Weyl semimetal SmAlSi
Xiaohan Yao Jonathan Gaudet, Rahul Verma, David E. Graf +13
Weyl electrons are intensely studied due to novel charge transport phenomena such as chiral anomaly, Fermi arcs, and photogalvanic effect. Recent theoretical works suggest that Wey…
Cluster magnetic octupole induced out-of-plane spin polarization in antiperovskite antiferromagnet
Yunfeng You, Hua Bai, Xiaoyu Feng +8
Out-of-plane spin polarization σ_z has attracted increasing interests of researchers recently, due to its potential in high-density and low-power spintronic devices. Noncollinear a…
A paradigm system for strong correlation and charge transfer competition
James W Furness, Ruiqi Zhang, Jianwei Sun
In chemistry and condensed matter physics the solution of simple paradigm systems, such as the hydrogen atom and the uniform electron gas, plays a critical role in understanding el…