Ab initio simulation of amorphous GeSe3 and GeSe4

The structural, vibrational, and electronic properties of glassy GeSe4 were studied, in conjunction with GeSe3, using an approach combining Reverse Monte Carlo with density functional theory total energies and forces. The models generated using the force enhanced atomic refinement (FEAR) technique showed close agreement with both X-ray and neutron diffraction data while sitting in a deep enough energy minimum defined by accurate interatomic interactions. These models produced important structural features of the system like the Ge-Ge correlations and the first sharp diffraction peak (FSDP) and is in better agreement to the experiment compared to the melt-quench (MQ) model.

Automated summary

The structural, vibrational, and electronic properties of glassy GeSe4 and GeSe3 were investigated using a method that combines the Reverse Monte Carlo algorithm, density functional theory, and experimental data. The models generated using the force enhanced atomic refinement technique showed excellent agreement with X-ray and neutron diffraction data and accurately captured important structural features of the system. These findings suggest that the new approach is superior to the melt-quench model in describing the properties of glassy GeSe4 and GeSe3.