Calculation of electronic structure and optical properties of different phases of ice

Abstract

The electronic structure and the optical properties of the cubic phase of ice and an idealized ordered-phase of ice In have been studied by means of first-principles local density calculations. The use of extended basis set in the calculation is essential for highly accurate results. Almost identical results are obtained for the Ic and the idealized Ih phase. Comparison with available experimental data show very good agreement. Extension of the present calculation to other high pressure phases are discussed.