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- University of LiverpoolGB99 papers
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4 papers · 2 filters
Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals
J. Buckeridge, C. R. A. Catlow, D. O. Scanlon +6
We report accurate energetics of defects introduced in GaN on doping with divalent metals, focussing on the technologically important case of Mg doping, using a model which takes i…
Electronic effects in high-energy radiation damage in tungsten
Eva Zarkadoula, Dorothy M. Duffy, Kai Nordlund +4
Although the effects of the electronic excitations during high-energy radiation damage processes are not currently understood, it is shown that their role in the interaction of rad…
Atomically Resolved Imaging of Highly Ordered Alternating Fluorinated Graphene
Reza J. Kashtiban, M. Adam Dyson, Rahul R. Nair +6
One of the most desirable goals of graphene research is to produce ordered 2D chemical derivatives of suitable quality for monolayer device fabrication. Here we reveal, by focal se…
Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework
Daniel Berger, Andrew J. Logsdail, Harald Oberhofer +6
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this inte…