Condensed matter and materials physics
Using very simple first principles calculations of the theoretical strength of diamond we were able to explain the remarkable dominance of the {111} cleavage plane when diamond is broken
R. H. Telling, C. J. Pickard, M. C. Payne, and J. E. Field
Phys. Rev. Lett. 84, 5160 (2000)
We linked the occupation of a free electron like state in the intercalated graphites with their superconductivity, or otherwise
G.Csányi, P. B. Littlewood, A. H. Nevidomskyy, C. J. Pickard and B. D. Simons, Nature Physics 1, 42 - 45 (2005)
Superconductivity: Would your graphite pencil superconduct?, T. Klapwijk, Nature Physics 1, 17 - 18 (2005)