Abstract
Control of the diffusion of a specific impurity species is desirable in Si device processes. IRlaser excitation matching the impurity vibration mode is a promising method for thispurpose. To illustrate the effectiveness of this method, first-principles moleculardynamics simulation has been applied. Technical issues of the simulation aredescribed in detail. It is seen that resonant effects can be reproduced in adiabaticmolecular dynamics simulations by applying an external force on the impurity only.The present study forms the basis for further developments of this approach.
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