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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…
Distinguishing Inner and Outer-Sphere Hot Electron Transfer in Au/p-GaN Photocathodes
Fatemeh Kiani, Alan R. Bowman, Milad Sabzehparvar +2
Exploring nonequilibrium hot carriers from plasmonic metal nanostructures is a dynamic field in optoelectronics, driving photochemical reactions such as solar fuel generation. The…
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…
Bridging electronic and classical density-functional theory using universal machine-learned functional approximations
Michelle M. Kelley, Joshua Quinton, Kamron Fazel +3
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functiona…
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…