222 citations · 687 across the 9 of their papers we have counts for
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cond-mat.mtrl-sci2014★ 87 cited
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…
cond-mat.mtrl-sci2014★ 48 cited
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…