Structure and Properties of the GeAsS Glasses from ab initio Calculations

摘要

The structure and properties of the Ge_xAs_xS_(100-2x) have been studied by ab initio molecular dynamics simulation. By calculating the pair distribution functions, bond angle distribution functions, we analyze the structure and properties of the alloys. Calculations show that Ge and As are all well combined with S atoms. When x is smaller than 25.0 the binding increases with x, when x is larger than 25.0 the binding decreases with increasing x. The intervention of As atom does not affect the GeS_2 formation in Ge_(40)As_(40)S_(80).