Efficient first principles simulation of electron scattering factors for transmission electron microscopy.

@article{Susi2019EfficientFP,
  title={Efficient first principles simulation of electron scattering factors for transmission electron microscopy.},
  author={Toma Susi and Jacob Madsen and Ursula Ludacka and Jens J{\o}rgen Mortensen and Timothy J. Pennycook and Zhongbo Lee and Jani Kotakoski and Ute Kaiser and Jannik C. Meyer},
  journal={Ultramicroscopy},
  year={2019},
  volume={197},
  pages={
          16-22
        }
}

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References

SHOWING 1-10 OF 55 REFERENCES
Efficient calculation of the effective single-particle potential and its application in electron microscopy
We present an efficient method for obtaining the effective single-particle potential for electrons within density functional theory (DFT). In contrast to the independent atom model (IAM) often used
Ab initio transmission electron microscopy image simulations of coherent Ag-MgO interfaces
Density-functional theory calculations, within the plane-wave-ultrasoft pseudopotential framework, were performed in the projection for MgO and for the coherent {111} Ag-MgO polar interface.
Quantitative Agreement between Electron-Optical Phase Images of WSe_{2} and Simulations Based on Electrostatic Potentials that Include Bonding Effects.
TLDR
It is shown that a combination of pseudopotentials and all-electron density functional theory calculations can be used to obtain accurate mean electron phases, as well as improved atomic-resolution spatial distribution of the electron phase.
Dark-field transmission electron microscopy and the Debye-Waller factor of graphene.
TLDR
An analytic calculation of selected area electron diffraction from multi-layer graphene is presented and data from samples prepared by chemical vapor deposition and mechanical exfoliation is compared to show that ripples in the third dimension are not necessary.
Ab‐initio HRTEM simulations of ionic crystals: a case study of sapphire
Solving the atomistic structure of crystal defects by HRTEM often requires comparison of experimental images with simulated images of trial structures. Although many materials of interest exhibit a
Experimental analysis of charge redistribution due to chemical bonding by high-resolution transmission electron microscopy.
TLDR
This work demonstrates an experimental analysis of charge redistribution due to chemical bonding by means of high-resolution transmission electron microscopy (HRTEM) and opens a new way to investigate electronic configurations of point defects, other non-periodic arrangements or nanoscale objects that cannot be studied by an electron or X-ray diffraction analysis.
Valence-electron distribution in MgB2 by accurate diffraction measurements and first-principles calculations
We use synchrotron x-ray and precision electron-diffraction techniques to determine accurately the structure factors of reflections that are sensitive to the valence-electron distribution in the
Simulation of bonding effects in HRTEM images of light element materials
TLDR
The accuracy of multislice high-resolution transmission electron microscopy simulation can be improved by calculating the scattering potential using density functional theory (DFT), which implies that the HRTEM image does not only contain structural information, but also information on the electron charge distribution can be gained in addition.
An accurate parameterization for scattering factors, electron densities and electrostatic potentials for neutral atoms that obey all physical constraints
An efficient procedure and computer program are outlined for fitting numerical X-ray and electron scattering factors with the correct inclusion of all physical constraints. The numerical electron
Theoretical structure factors for selected oxides and their effects in high-resolution electron-microscope (HREM) images.
  • B. Deng, L. Marks
  • Physics
    Acta crystallographica. Section A, Foundations of crystallography
  • 2006
TLDR
These studies suggest that charge redistribution may be detectable using a Cc-limited aberration-corrected microscope with a specimen thickness of about 50 A, somewhat dependent upon the alignment of atom columns, specimen thickness and defocus.
...
...