Structural Properties of Liquid and Amorphous GaAs by Tight-Binding Molecular Dynamics

We report the first tight-binding molecular-dynamics investigation on liquid GaAs where a very good agreement with experimental data and ab initio results is obtained. The critical choice of the repulsive potential and the role played by charge transfer are discussed. By exploiting the reduced computational workload of our method, we extend our study to amorphous GaAs as obtained by quenching from the melt and investigate the stability of the amorphous network against slow-interdiffusion dynamics.