화학공학소재연구정보센터
Journal of Chemical Physics, Vol.109, No.17, 7312-7318, 1998
Ab initio molecular dynamics simulations of liquid GaAs
We report results for the electronic, structural and dynamical properties of liquid GaAs simulated by using ab initio molecular dynamics. Results for the total and partial structure factors, self-diffusion properties, pair correlation and angular distribution functions, and the electronic density of states are presented. Our calculated structure factor and pair correlation functions are in good agreement with available experimental data. A "common neighbor" cluster analysis is used to examine the structure of the liquid.