Particle correlation in α-AgI

A computer simulation is performed to study the atomic spatial correlations, the maximum displacements and structure factors in α-AgI. It is found that there is a close connection between the particle correlation λi,j(i,j=I or Ag) and the pair distribution function. The structure factors SI(k) and SAg(k) have peaks at (2,0,0), (1,1,0), (4,0,0), reflecting the bcc lattice structure.