307 citations · 442 across the 4 of their papers we have counts for
4 papers
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…
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…
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…
Controlling bulk conductivity in topological insulators: Key role of anti-site defects
D. O. Scanlon, P. D. C. King, R. P. Singh +5
The binary Bi-chalchogenides, Bi2Ch3, are widely regarded as model examples of a recently discovered new form of quantum matter, the three-dimensional topological insulator (TI) [1…