Both types of defects are examined in the following both by classical potential as well as density functional theory calculations.
In case of the classical potential calculations a simulation volume of nine silicon lattice constants in each direction is used.
Calculations are performed in an isothermal-isobaric NPT ensemble.
Coupling to the heat bath is achieved by the Berendsen thermostat with a time constant of 100 fs.
The temperature is set to zero Kelvin.
Both types of defects are examined in the following both by classical potential as well as density functional theory calculations.
In case of the classical potential calculations a simulation volume of nine silicon lattice constants in each direction is used.
Calculations are performed in an isothermal-isobaric NPT ensemble.
Coupling to the heat bath is achieved by the Berendsen thermostat with a time constant of 100 fs.
The temperature is set to zero Kelvin.