Electronic structure of amorphous germanium disulfide via density-functional molecular dynamics simulations

[摘要] Using density-functional molecular dynamics simulations we study the electronic properties of glassyg-GeS2. We compute the electronic density of states, which compares very well with XPS measurements, as well as the partial EDOS and the inverse participation ratio. We show the electronic contour plots corresponding to different structural environments, in order to determine the nature of the covalent bonds between the atoms. We finally study the local atomic charges, and analyze the impact of the local environment on the charge transfers between the atoms. The broken chemical order inherent to amorphous systems leads to locally charged zones when integrating the atomic charges up to nearest-neighbor distances.

[发布日期] 2004-11-01

[关键词] SYSTEMS;GLASS;GES2;GES2-AG2S;GAS