Effects of spin polarization on the structural and electronic properties of supercritical fluid selenium: ab initio molecular-dynamics simulations

The effects of spin polarization on the atomic and electronic structures of supercritical fluid selenium are investigated by means of ab initio molecu lar-dynamics simulations using the fully spin-polarized and generalized-gra dient-corrected density functional theory. Detailed investigations of the d ensity dependence of the electronic density of states and the pair distribu tion functions show that the spin polarization plays a crucially important role in determining the properties of supercritical fluid selenium. It is c onfirmed from the spatial distribution of the spin density that there is a strong correlation between the chain structure and the amount of spin polar ization around each Se atom.