394 citations · 1.3k across the 18 of their papers we have counts for
12 papers · 1 filter
Reliable density functional and G_0 W_0 approaches to the calculation of bandgaps in 2D materials
Musen Li, Michael J. Ford, Rika Kobayashi +2
Optimizing density-functional theory (DFT) and G0W0 calculations present coupled problems as orbitals from DFT are needed as G0W0 starting points. Applied to 341 two-dimensional (2…
Identification of the Chromophores in Prussian blue
Li Musen, Robin Purchase, Parvin Safari +6
Prussian blue was the world's first synthetic dye. Its structural, optical and magnetic properties have led to many applications in technology and medicine, and provide paradigms f…
Accurate prediction of the properties of materials using the CAM-B3LYP Density Functional
Musen Li, Jeffrey R. Reimers, Michael J. Ford +2
Density functionals with asymptotic corrections to the long-range potential provide entry-level methods for calculations on molecules that can sustain charge transfer, but similar…
Photoluminescence and photochemistry of the defect in hexagonal boron nitride
Jeffrey R. Reimers, Jun Shen, Mehran Kianinia +4
Extensive photochemical and spectroscopic properties of the defect in hexagonal boron nitride are calculated, concluding that the observed photoemission associated with rec…
Possible nanophotonics applications of the defect in hexagonal boron nitride
A. Sajid, Jeffrey R. Reimers, Rika Kobayashi +1
The defect in hexagonal boron nitride (h-BN), comprising a nitrogen vacancy adjacent to a nitrogen-for-boron substitution, is modelled in regard to its possible usefulnes…
Convergence of defect energetics calculations
Jeffrey R. Reimers, A. Sajid, Rika Kobayashi +1
Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. T…
Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials
Musen Li, Rika Kobayashi, Roger D. Amos +2
Five effects of correction of the asymptotic potential error in density functionals are identified that significantly improve calculated properties of molecular excited states invo…
Identification of defects responsible for optically detected magnetic resonance in hexagonal boron nitride
A Sajid, Kristian S Thygesen, Jeffrey R Reimers +1
Crystal defects in the two-dimensional insulator hexagonal boron nitride (hBN) can host localised electronic states that are candidates for applications in quantum technology, yet…
Single photon emitters in hexagonal boron nitride: A review of progress
A. Sajid, Michael J. Ford, Jeffrey R. Reimers
This report summarizes progress made in understanding properties such as zero-phonon-line energies, emission and absorption polarizations, electron-phonon couplings, strain tuning…
Faraday-cage screening reveals intrinsic aspects of the van der Waals attraction
Musen Li, Jeffrey R. Reimers, John F. Dobson +1
General properties of the recently observed screening of the van der Waals (vdW) attraction between a silica substrate and silica tip by insertion of graphene are predicted using b…
Van der Waals forces control ferroelectric-antiferroelectric ordering in ABP2X6 laminar materials
Jeffrey R. Reimers, Sherif Abdulkader Tawfik, Michael J. Ford
We show how van der Waals (vdW) forces outcompete covalent and ionic forces to control ferroelectric ordering in CuInP2S6 nanoflakes as well as in CuInP2S6 and CuBiP2Se6 crystals.…
van der Waals forces control the internal chemical structure of monolayers within ABP2X6 lamellar materials
Sherif Abdulkader Tawfik, Jeffrey R. Reimers, Catherine Stampfl +1
Following the recent demonstration that van der Waals forces control the ferroelectric ordering of layers within nanoflakes and bulk samples of CuBiP2Se6 and CuInP2S6, it is demons…