Ab initio calculation of vibrational frequencies of GexPxS1-2x glass

The vibrational frequencies of GeS4, GeP4, Ge2S6, GeP3, Ge3P, Ge2P2, P2S2, P3S, P4S3, alpha-P4S4, beta-P4S4, alpha-P4S5, beta-P4S5, P4S7, P4S9 and P4S10 are theoretically computed from the first principles. The Raman frequencies of GexPxS1-2x 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 Ge2P2, P4S3, alpha-P4S4, beta-S-4(4), beta-P4S5. P4S7, P4S9, beta-P4S5, Ge2S6, Ge3P. (c) 2006 Elsevier B.V. All rights reserved.