3.1k citations · 6.9k across the 71 of their papers we have counts for
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Photogalvanic currents from first-principles real-time density-matrix dynamics
Junting Yu, Andrew Grieder, Jacopo Simoni +3
The photogalvanic effect is the generation of a second-order direct current by illumination of a non-centrosymmetric material. In this work, we develop a first-principles real-time…
Chirality-Induced Spin Selectivity: Nonlinear Spin Response from Electron-Phonon Scattering
Mayank Gupta, Andrew Grieder, Mayada Fadel +4
Chirality-induced spin selectivity (CISS) generates spin-polarized currents in nonmagnetic materials from structural chirality alone, yet its microscopic origin remains debated. Us…
Alkali Intercalation of Moire Heterostructures for Low-Loss Plasmonics
Ali Ghorashi, Nicholas Rivera, Ravishankar Sundararaman +3
Two-dimensional metals generically support gapless plasmons with wavelengths well below the wavelength of free-space radiation at the same frequency. Typically, however, this subst…
Nanomolding single-crystalline CoIn3 and RhIn3 nanowires
Nghiep Khoan Duong, Christian D. Multunas, Thomas Whoriskey +8
Intermetallic compounds containing transition metals and group III-V metals tend to possess strong correlations and high catalytic activities, both of which can be enhanced via red…
Magnetic-field dependence of spin-phonon relaxation and dephasing due to g-factor fluctuations from first principles
Joshua Quinton, Mayada Fadel, Junqing Xu +4
The electron spin decay lifetime in materials can be characterized by relaxation (T1) and irreversible (T2) and reversible (T2*) decoherence processes. Their interplay leads to a c…
Spin Dynamics in Hybrid Halide Perovskites -- Effect of Dynamical and Permanent Symmetry Breaking
Kejun Li, Junqing Xu, Uyen N. Huynh +7
The hybrid organic-inorganic halide perovskite (HOIP), for example MAPbBr3, exhibits extended spin lifetime and apparent spin lifetime anisotropy in experiments. The underlying mec…
Static Subspace Approximation for Random Phase Approximation Correlation Energies: Implementation and Performance
Daniel Weinberg, Olivia A. Hull, Jacob M. Clary +3
Developing theoretical understanding of complex reactions and processes at interfaces requires using methods that go beyond semilocal density functional theory to accurately descri…
BEAST DB: Grand-Canonical Database of Electrocatalyst Properties
Cooper Tezak, Jacob Clary, Sophie Gerits +12
We present BEAST DB, an open-source database comprised of ab initio electrochemical data computed using grand-canonical density functional theory in implicit solvent at consistent…
Challenges and Opportunities in Searching for Rashba-Dresselhaus Materials for Efficient Spin-Charge Interconversion at Room Temperature
Zixu Wang, Zhizhong Chen, Rui Xu +3
Spintronic logic devices require efficient spin-charge interconversion: converting charge current to spin current and spin current to charge current. In spin-orbit materials that a…
1D-confined crystallization routes for tungsten phosphides
Gangtae Jin, Christian D. Multunas, James L. Hart +9
Topological materials confined in one-dimension (1D) can transform computing technologies, such as 1D topological semimetals for nanoscale interconnects and 1D topological supercon…
Quantum-mechanical effects in photoluminescence from thin crystalline gold films
Alan R. Bowman, Álvaro Rodríguez Echarri, Fatemeh Kiani +6
Luminescence constitutes a unique source of insight into hot carrier processes in metals, including those in plasmonic nanostructures used for sensing and energy applications. Howe…
First-principles molten salt phase diagrams through thermodynamic integration
Tanooj Shah, Kamron Fazel, Jie Lian +3
Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate inter…
A fully ab initio approach to inelastic atom-surface scattering
Michelle M. Kelley, Ravishankar Sundararaman, Tomás A. Arias
We introduce a fully ab initio theory for inelastic scattering of any atom from any surface exciting single phonons, and apply the theory to helium scattering from Nb(100). The key…
Improving the reliability of machine learned potentials for modeling inhomogenous liquids
Kamron Fazel, Nima Karimitari, Tanooj Shah +2
The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological process…
Circular Dichroism of Crystals from First Principles
Christian Multunas, Andrew Grieder, Junqing Xu +2
Chiral crystals show promise for spintronic technologies on account of their high spin selectivity, which has led to significant recent interest in quantitative characterization an…
How Spin Relaxes and Dephases in Bulk Halide Perovskites
Junqing Xu, Kejun Li, Uyen N. Huynh +4
Spintronics in halide perovskites has drawn significant attention in recent years, due to highly tunable spin-orbit fields and intriguing interplay with lattice symmetry. Spin life…
Topological Metal MoP Nanowire for Interconnect
Hyeuk Jin Han, Sushant Kumar, Xiaoyang Ji +9
The increasing resistance of Cu interconnects for decreasing dimensions is a major challenge in continued downscaling of integrated circuits beyond the 7-nm technology node as it l…
Fermi surface anisotropy in plasmonic metals increases the potential for efficient hot carrier extraction
Sushant Kumar, Christian Multunas, Ravishankar Sundararaman
Realizing the potential of plasmonic hot carrier harvesting for energy conversion and photodetection requires new materials that resolve the bottleneck of extracting carriers prior…
Ultralow Electron-Surface Scattering in Nanoscale Metals Leveraging Fermi Surface Anisotropy
Sushant Kumar, Christian Multunas, Benjamin Defay +2
Increasing resistivity of metal wires with reducing nanoscale dimensions is a major performance bottleneck of semiconductor computing technologies. We show that metals with suitabl…
Giant Spin Lifetime Anisotropy and Spin-Valley Locking in Silicene and Germanene from First-Principles Density-Matrix Dynamics
Junqing Xu, Hiroyuki Takenaka, Adela Habib +2
Through First-Principles real-time Density-Matrix (FPDM) dynamics simulations, we investigate spin relaxation due to electron-phonon and electron-impurity scatterings with spin-orb…
Generalized Design Principles for Hydrodynamic Electron Transport in Anisotropic Metals
Yaxian Wang, Georgios Varnavides, Polina Anikeeva +3
Interactions of charge carriers with lattice vibrations, or phonons, play a critical role in unconventional electronic transport of metals and semimetals. Recent observations of ph…
Electric fields and substrates dramatically accelerate spin relaxation in graphene
Adela Habib, Junqing Xu, Yuan Ping +1
Electrons in graphene are theoretically expected to retain spin states much longer than most materials, making graphene a promising platform for spintronics and quantum information…
Ab initio Ultrafast Spin Dynamics in Solids
Junqing Xu, Adela Habib, Ravishankar Sundararaman +1
Spin relaxation and decoherence is at the heart of spintronics and spin-based quantum information science. Currently, theoretical approaches that can accurately predict spin relaxa…
Ab initio many-body photoemission theory of transverse energy distribution of photoelectrons: PbTe(111) as a case study with experimental comparisons
J. Kevin Nangoi, Siddharth Karkare, Ravishankar Sundararaman +2
This manuscript presents, to our knowledge, the first fully ab initio many-body photoemission framework to predict the transverse momentum distributions and the mean transverse ene…