Density-functional theory calculations of the electron energy-loss near-edge structure of Li-intercalated graphite

Carbon ◽  
2009 ◽  
Vol 47 (10) ◽  
pp. 2501-2510 ◽  
Author(s):  
J.T. Titantah ◽  
D. Lamoen ◽  
M. Schowalter ◽  
A. Rosenauer
Keyword(s):  
Density Functional Theory ◽  
Energy Loss ◽  
Electron Energy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Edge Structure ◽  
Intercalated Graphite ◽  
Electron Energy Loss

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.

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.

scholarly journals High-Resolution Spectroscopy of Bonding in a Novel BeP2N4Compound

2014 ◽  
Vol 20 (3) ◽  
pp. 664-670 ◽  
Author(s):  
Teresa Dennenwaldt ◽  
Jim Ciston ◽  
Ulrich Dahmen ◽  
Wai-Yim Ching ◽  
Florian J. Pucher ◽  
...  
Keyword(s):  
Energy Loss ◽  
Electron Energy ◽  
Density Functional ◽  
High Strength ◽  
Density Functional Theory Calculations ◽  
High Resolution Spectroscopy ◽  
Functional Theory ◽  
The Individual ◽  
Electron Energy Loss ◽  
Good Agreement

AbstractThe recently discovered compound BeP2N4that crystallizes in the phenakite-type structure has potential application as a high strength optoelectronic material. Therefore, it is important to analyze experimentally the electronic structure, which was done in the present work by monochromated electron energy-loss spectroscopy. The detection of Be is challenging due to its low atomic number and easy removal under electron bombardment. We were able to determine the bonding behavior and coordination of the individual atomic species including Be. This is evident from a good agreement between experimental electron energy-loss near-edge structures of the Be-K-, P-L2,3-, and N-K-edges and density functional theory calculations.

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