Abstract:

The optical properties of single crystal CaH2 were investigated by the methods of plane wave pseudopotential density functional theory in a range of hydrostatic pressure from 0 to 500?GPa. The calculation results showed a blue shift at absorption wavelength with the pressure increasing. According to the absorption spectrums, CaH2 can not keep good transparency in a range of hydrostatic pressure from 0 to 500?GPa. The calculated lattice constants were in good agreement with the experimental data.

Key words: lattices constants; bulk modulus; optical transparence; densi ty functional theory