Computational modelling of intrinsic defects in the orthosilicates YSiO and LuSiO.

Atomistic computer modelling techniques were applied to study the intrinsic defects in the YSiO (YSO) and LuSiO (LSO) structures at 0 and 300 K temperatures. The approach used is based on the interatomic potentials model and lattice energy minimization. A set of potential parameters were obtained by empirical adjustment and reproduced the lattice parameters with values better than 0.