25 citations · 72 across the 6 of their papers we have counts for
6 papers
Anion-polarisation-directed short-range-order in antiperovskite LiFeSO
Samuel W. Coles, Viktoria Falkowski, Harry S. Geddes +10
Short-range ordering in cation-disordered cathodes can have a significant effect on their electrochemical properties. Here, we characterise the cation short-range order in the anti…
Structural properties of Silicon-Germanium and Germanium-Silicon Core-Shell Nanowires
Conn O'Rourke, Shereif Y. Mujahed, Chathurangi Kumarasinghe +2
Core-shell nanowires made of Si and Ge can be grown experimentally with excellent control for different sizes of both core and shell. We have studied the structural properties of S…
Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAlO
Conn O'Rourke, Benjamin J. Morgan
(Li,Al)-co-doped magnesium spinel (LiMgAlO) is a solid lithium-ion electrolyte with potential use in all-solid-state lithium-ion batteries. Interfaces with…
Linear Scaling Density Matrix Real Time TDDFT: Propagator Unitarity \& Matrix Truncation
Conn O'Rourke, David R. Bowler
Real time, density matrix based, time dependent density functional theory proceeds through the propagation of the density matrix, as opposed to the Kohn-Sham orbitals. It is possib…
Intrinsic Oxygen Vacancy and Extrinsic Aluminium Dopant Interplay: A Route to the Restoration of Defective TiO
Conn O'Rourke, David R. Bowler
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO and the anatase (101) surf…
DSSC Anchoring Groups: A Surface Dependent Decision
Conn O'Rourke, David R. Bowler
Electrodes in dye sensitised solar cells (DSSCs) are typically nanocrystalline anatase TiO2 with a majority (101) surface exposed. Generally the sensitising dye employs a carboxyli…