3 papers
cond-mat.mtrl-sci1998
Microscopic mechanism for mechanical polishing of diamond (110) surfaces
M. R. Jarvis, R. Perez, F. M. van Bouwelen +1
Mechanically induced degradation of diamond, as occurs during polishing, is studied using total--energy pseudopotential calculations. The strong asymmetry in the rate of polishing…
cond-mat.mtrl-sci1997
Supercell technique for total-energy calculations of finite charged and polar systems
M. R. Jarvis, I. D. White, R. W. Godby +1
We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave ba…
mtrl-th1995
Water Chemisorption and Reconstruction of the MgO Surface
K. Refson, R. A. Wogelius, D. G. Fraser +3
The observed reactivity of MgO with water is in apparent conflict with theoretical calculations which show that molecular dissociation does not occur on a perfect (001) surface. We…