Abstract:The density functional theory (DFT) with generalized gradient approximation (GGA) for exchange correlation potential as incorporated within SIESTA code is used to investigate the structural distortions and energy bands of AgxAs2 – xS3 (x = 0–2). The lattice parameters and cell volume change asymmetrically with an increase in Ag concentration due to asymmetric changes in electrostatic and strain field interactions. The optimized lattice geometry of As2S3, Ag1As1S3, and Ag2S3 is monoclinic, whereas for other con… Show more
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.