Thermal expansion of III–V materials in atomistic models using empirical Tersoff potentials

A method to achieve realistic values for the thermal expansion coefficient in atomistic simulations of III-V materials using empirical Tersoff potentials is reported. The acceptance criterion of the Metropolis Monte Carlo algorithm that is used to relax the structures is modified to suppress exceedingly high thermal expansion, which has previously been observed for Tersoff potentials of III-V materials. Compared with earlier works, the error is reduced from more than 200% to ~3% for GaAs. Similar behaviour is found for other binary III-V compounds with errors typically around 10% with respect to the experimental data.