1ST PRINCIPLES MD SIMULATION OF LIQUID AND AMORPHOUS SELENIUM

A first principles molecular dynamics simulation with 64 atoms in a constant volume SC cell is presented for l- and a - Se in the temperature range 350-720 K. The interatomic forces at each step of the simulation are derived from a fully self-consistent density functional calculation. The main focus is on the microstructure at the atomic level and short and intermediate range ordering phenomena. We compute pair correlation functions g(r), structure factors S(Q) and the diffusion constant D, and compare with experimental and theoretical data where available. The results provide insight into earlier structural models of Se. © 1990.