Abstract:

Through firstprinciples plane-wave ultra-soft pseudo-potential method of density functional theory, based on the optimized structure, the electronic structure and optical property of CaF2 under 0～400GPa pressure have been computed. The result of calculation revealed that with the increasing of pressure, the lattice parameter was decreased, energy band was moved, energy gap was increased, absorption spectrum existed in blue shift, but the influence of pressure variation became reduced.

Key words: density functional theory; electronic structure; optical property; calcium-fluoride