Computer modelling of doping and ion implantation in F-/OH--topaz

This paper describes a computational study of the doping of F- and OH--topaz by Ti3+, Cr3+, Mn3+ and Fe3+, these ions being of technological interest in ion implantation studies. First the methodology to be used is discussed briefly, and then previous calculations of the lattice properties of topaz are reviewed. The procedure used in extending these calculations to study defective and doped topaz is then explained, and the derivation of potentials for dopant-topaz interactions is described. Finally calculations of substitution and solution energies of dopants in topaz are detailed, and the results discussed. (C) 2003 Elsevier B.V. All rights reserved.