OptaDOS - a new tool for EELS calculations

Abstract

Many modern (Scanning) Transmission Electron Microscopes ((S)TEMs) are equipped with an energy loss spectrometer. The Electron Energy Loss (EEL) spectra collected provide an experimental method of probing the bonding within a material. With the extra addition of monochromators, the energy resolution obtainable means that even more information is revealed within the fine structure of the spectra. Interpreting the fine structure can often be aided by simulation. Density-functional theory (DFT) is one method of simulating EEL spectra. DFT allows us to simulate DOS and EEL spectra from different structures. This comparison between simulation and experiment enables us to explore how changes in the spectrum are related to changes within the sample. CASTEP is a pseudopotential DFT code which can simulate both low-loss and core-loss EEL spectra. Recent developments have resulted in a separate analysis tool, OptaDOS. This package computes various spectral properties including DOS, projected DOS, joint DOS, core-loss and low-loss EEL spectra and optical spectra. One of the important aspects of the code is the way in which the DOS is calculated. This is done via linear extrapolation or adaptive smearing, methods which are not currently available within CASTEP (or indeed any other code) and which allow detailed analysis of spectral properties. This paper summarises these developments and what they mean for the interpretation of EEL spectra.