中文摘要：

利用第一性原理超软赝势平面波的方法，对氟化钙晶体在0～400GPa范围内进行了几何优化，计算了电子结构与光学吸收谱，计算结果表明，随着压强的增大，晶格减小，能带发生展宽，带隙变大，吸收波段存在蓝移，且压强变化的影响越来越小。

英文摘要：

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 - 400 GPa pressure were computed. The result of calculation revealed that with increasing of pressure, the lattice parameter was decreased, the energy band was moved, the energy gap was increased, the absorption spectrum existed in blue shift, but the influence of pressure variation became reduced.