Ab-initio calibration of the empirical pseudopotential method for strained silicon

Full Brillouin zone ab-initio band-structure data was computed for a range of different strain configurations. This data was then used as target data set for the calibration of empirical pseudopotential parameters. Energy dependent statistical weights were used to emphasize critical features. The resulting pseudopotential parameterization was validated by comparing the strain dependence of density-of-states data obtained using empirical pseudopotentials to corresponding ab-initio results. Bulk Monte Carlo simulations were performed to study the strain induced mobility response.