Ab initio calculation of vibrational frequencies of Ge P S1−2 glass

Abstract The vibrational frequencies of GeS 4 , GeP 4 , Ge 2 S 6 , GeP 3 , Ge 3 P, Ge 2 P 2 , P 2 S 2 , P 3 S, P 4 S 3 , α-P 4 S 4 , β-P 4 S 4 , α-P 4 S 5 , β-P 4 S 5 , P 4 S 7 , P 4 S 9 and P 4 S 10 are theoretically computed from the first principles. The Raman frequencies of Ge x P x S 1−2 x glass are obtained for x varying from 0.05 to 0.019. The computed fundamental frequencies of clusters are compared with those experimentally found. In this way, we are able to identify the vibrating clusters in the real glass. The clusters identified in the real glass are found to be Ge 2 P 2 , P 4 S 3 , α-P 4 S 4 , β-P 4 S 4 , β-P 4 S 5 , P 4 S 7 , P 4 S 9 , β-P 4 S 5 , Ge 2 S 6 , Ge 3 P.