28.04.2015 Ordered representation for the band structure of disordered solids: dilute bismides and beyond

Dr. Oleg Rubel, Department of Material Science and Engineering, McMaster University, Canada

Date: Tuesday, 05.05.2015, 13:00 h
Location: Department of Physics, Renthof 5, small lecture hall

Abstract

Supercells are often used in ab initio calculations to model compound alloys and defects. One of the main challenges in interpretation of supercell electronic structure calculations is to recover the Bloch character of electronic eigenstates perturbed by disorder. This can be done by analysis of plane waves, which is a popular choice for the basis set in ab initio calculations of solids. Application of this technique to dilute bismides semiconductors Ga(AsBi) revels extensive perturbations of the host GaAs band structure and signatures of localization, which can be linked to optical and transport characteristics of the alloy.