Bond length variation in Ga1-xInxAs crystals from the Tersoff potential

In this work we show that a reparametrized Tersoff potential accurately reproduces the bond length variations observed in ternary Ga1-xInxAs mixed crystals. The reparametrization is based on accurate first-principles electronic structure calculations. Previous parametrizations of the Tersoff potential for GaAs and InAs structures, although they accurately reproduce the properties of the zinc-blende GaAs and InAs crystals, are shown to be unable to reproduce the bond length variations in these mixed crystals. In addition to correcting the bond length inconsistencies, the new set of parameters is also shown to yield the elastic constants of GaAs and InAs that agree fairly well with measurements and to reproduce accurately their respective melting temperature. (c) 2007 American Institute of Physics.