41 citations · 59 across the 5 of their papers we have counts for
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cond-mat.mtrl-sci2024★ 12 cited
Orbital Hall effect in transition metals from first-principles scattering calculations
Max Rang, Paul J. Kelly
We use first-principles scattering calculations based upon wave-function matching and implemented with a tight-binding MTO basis to evaluate the orbital Hall conductivity $σ_{\rm o…
cond-mat.mtrl-sci2024
Smooth Overlap of Spin Orientations: Machine Learning Exchange Fields for Ab-initio Spin Dynamics
Yuqiang Gao, Menno Bokdam, Paul J. Kelly
We add the magnetic degrees of freedom to the widely used Gaussian Approximation Potential of machine learning (ML) and present a model that describes the potential energy surface…
cond-mat.mtrl-sci2024★ 6 cited
A DFT study of the structural and electronic properties of single and double acceptor dopants in MX2 monolayers
Yuqiang Gao, Paul J. Kelly
Density functional theory calculations are used to systematically investigate the structural and electronic properties of MX transition metal dichalcogenide monolayers with M =…