Vibrational signature of broken chemical order in a GeS2 glass: a molecular dynamics simulation

Abstract

Using density functional molecular dynamics simulations, we analyze the broken chemical order in a GeS${}_2$ glass and its impact on the dynamical properties of the glass through the in-depth study of the vibrational eigenvectors. We find homopolar bonds and the frequencies of the corresponding modes are in agreement with experimental data. Localized S-S modes and 3-fold coordinated sulfur atoms are found to be at the origin of specific Raman peaks whose origin was not previously clear. Through the ring size statistics we find, during the glass formation, a conversion of 3-membered rings into larger units but also into 2-membered rings whose vibrational signature is in agreement with experiments.

arXiv comment11 pages, 8 figures; to appear in Phys. Rev. B

References in corpus (1)

• Physical properties of a GeS2 glass using approximate ab initio molecular dynamics

Cited by in corpus (5)

• Lattice Thermal Conductivity of NiTiSn Half-Heusler Thermoelectric Materials from First-Principles Calculations
• Electronic structure of amorphous germanium disulfide via density functional molecular dynamics simulations
• Short range order and topology of binary Ge-S glasses
• Structural properties of various sodium thiogermanate glasses through DFT-based molecular dynamics simulations
• Calculated vibrational and electronic properties of various sodium thiogermanate glasses