|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||L-5: Bonding, Electronic Structure and Optical Properties of the Bi24FeO40 Sillenite Crystal
||Upasana Panigrahi, Shuichi Torii
|On-Site Speaker (Planned)
We execute the ab initio calculation of the sillenite type bismuth ferrite phase Bi24FeO40 to analyse its electronic structure and complex dielectric tensor. Ultrasoft pseudopotential method based on GGA is carried out to relax the ions positions. Augmented Plane wave method is effectuated to investigate its electronic properties. The calculated density of states asserts the electronic transition from O-2p to Bi-6p states with appreciable hybridization between Fe-3d states and O-2p states. The optical absorption spectrum is estimated in terms of electronic and spectrum for incident radiation energy up to 40eV.
||Planned: Supplemental Proceedings volume