394 citations · 1.3k across the 18 of their papers we have counts for
Showing 2018 · physics.comp-phShow all
2 papers · 2 filters
physics.comp-ph2018★ 93 cited
Understanding and calibrating Density-Functional-Theory calculations describing the energy and spectroscopy of defect sites in hexagonal boron nitride
Jeffrey R. Reimers, Ali Sajid, Rika Kobayashi +1
Defect states in 2D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and com…
physics.comp-ph2018★ 183 cited
Defect states in hexagonal boron nitride: Assignments of observed properties and prediction of properties relevant to quantum computation
A. Sajid, Jeffrey R. Reimers, Michael J. Ford
Key properties of nine possible defect sites in hexagonal boron nitride (h-BN) are predicted using density-functional theory and are corrected by applying results from high-level a…