Difference in the electron energy loss spectra between the spinel-type Na3LiTi5O12 and Li4Ti5O12 clarified by density functional theory calculations

2021 ◽  
Vol 188 ◽  
pp. 110240
Author(s):  
Kohei Tada ◽  
Mitsunori Kitta ◽  
Shingo Tanaka
Keyword(s):  
Density Functional Theory ◽  
Energy Loss ◽  
Electron Energy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Spinel Type ◽  
Functional Theory ◽  
Electron Energy Loss ◽  
Electron Energy Loss Spectra

Monte Carlo Simulations of Electron Energy-Loss Spectra with the Addition of Fine Structure from Density Functional Theory Calculations

2016 ◽  
Vol 22 (1) ◽  
pp. 219-229 ◽  
Author(s):  
Mohammad Attarian Shandiz ◽  
Maxime J.-F. Guinel ◽  
Majid Ahmadi ◽  
Raynald Gauvin
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Fine Structure ◽  
Energy Loss ◽  
Electron Energy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electron Energy Loss ◽  
Electron Energy Loss Spectra

AbstractA new approach is presented to introduce the fine structure of core-loss excitations into the electron energy-loss spectra of ionization edges by Monte Carlo simulations based on an optical oscillator model. The optical oscillator strength is refined using the calculated electron energy-loss near-edge structure by density functional theory calculations. This approach can predict the effects of multiple scattering and thickness on the fine structure of ionization edges. In addition, effects of the fitting range for background removal and the integration range under the ionization edge on signal-to-noise ratio are investigated.

Simulation of Probe Position-Dependent Electron Energy-Loss Fine Structure

2014 ◽  
Vol 20 (3) ◽  
pp. 784-797 ◽  
Author(s):  
Mark P. Oxley ◽  
Myron D. Kapetanakis ◽  
Micah P. Prange ◽  
Maria Varela ◽  
Stephen J. Pennycook ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Energy Loss ◽  
Electron Energy ◽  
Density Functional ◽  
Scanning Transmission Electron Microscope ◽  
Probe Position ◽  
Functional Theory ◽  
Edge Structure ◽  
Scanning Transmission ◽  
Electron Energy Loss

AbstractWe present a theoretical framework for calculating probe-position-dependent electron energy-loss near-edge structure for the scanning transmission electron microscope by combining density functional theory with dynamical scattering theory. We show how simpler approaches to calculating near-edge structure fail to include the fundamental physics needed to understand the evolution of near-edge structure as a function of probe position and investigate the dependence of near-edge structure on probe size. It is within this framework that density functional theory should be presented, in order to ensure that variations of near-edge structure are truly due to local electronic structure and how much from the diffraction and focusing of the electron beam.

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