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cond-mat.mtrl-sci2009★ 34 cited
Hydrogen/nitrogen/oxygen defect complexes in silicon from computational searches
Andrew J. Morris, Chris J. Pickard, R. J. Needs
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Search…
cond-mat.mtrl-sci2009★ 12 cited
Post-Cotunnite phase of TeO2
Gareth I. G. Griffiths, Chris J. Pickard, R. J. Needs
We have used first-principles density-functional-theory methods with a random-structure-searching technique to determine the structure of the previously unidentified post-cotunnite…