Understanding Germanium Coordination and Raman Signatures in GEO2 Glass Using First Principle Molecular Dynamics

Abstract

Research on infrared material production focuses on GeO₂-based glasses because of their excellent optical transmission combined with exceptional mechanical strength and thermal stability properties. The oxide glass formulation offers increased manufacturing benefits and extended design possibilities compared to crystalline ceramics because it requires lower production costs. Pure plane wave ab initio molecular dynamics methods support the researchers in studying structural and vibrational characteristics of GeO₂ glass. The research characterizes germanium coordination patterns and separates two major organizational designs which comprise GeO₄ tetrahedral arrangements called high-density (HD) and low-density (LD). Short- and intermediate-range order characteristics emerge from analyzing bond distances together with bond angles and radial distribution functions (RDFs). The results derived from analyzing Raman spectral features of vibrational density of states (VDOS) show accurate matches with declared experimental findings. Our findings prove that atomic level motion strongly relates to the macroscopic properties of vibrational behavior needed for designing future infrared and photonic systems involving GeO₂ materials.