Short range order and network connectivity in amorphous AsTe₃: a first principles, machine learning, and XRD study

Abstract

The atomic scale structure of amorphous AsTe3is investigated through X-ray diffraction, first-principles molecular dynamics (FPMD), and machine learning interatomic potentials (ML-GAP) ob-tained by exploiting the ab-initio data. We obtain a...

Roadmap on chalcogenide photonics

“…It seems that there has been only one other ML (GAP) potential that has been developed for a glassy chalcogenide, viz. g-AsTe 3 [18]. This was used to construct an MD model, along with DFT-based MD models, for an atomic-structural study.…”

Unexpected Role of Metal Halides in a Chalcogenide Glass Network

“…First neighbor interatomic distances r and partial coordination numbers Nij in (AgI) 0.1 (As 2 S 3 ) 0.9 and (AgBr) 0.5 (As 2 S 3 ) 0.5 glasses.. chemical disorder in chalcogenide glassy systems seems to be a common feature of FPMD simulations using PBE or PBEsol and requires the use of advanced hybrid functionals, TPSS [76,77], BLYP [78][79][80] or PBE0 [38][39][40], to improve the agreement with experiments. Nevertheless, the simulated partial functions reflect reasonably well the diffraction results.…”