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

Toma Susi*, Jacob Madsen, Ursula Ludacka, Jens Jørgen Mortensen, Timothy J. Pennycook, Zhongbo Lee, Jani Kotakoski, Ute Kaiser, Jannik C. Meyer

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These typically use the independent atom approximation that neglects bonding effects, which may, however, be measurable and of physical interest. Since all electrons and the nuclear cores contribute to the scattering potential, simulations that go beyond this approximation have relied on computationally highly demanding all-electron calculations. Here, we describe a new method to generate ab initio electrostatic potentials when describing the core electrons by projector functions. Combined with an interface to quantitative image simulations, this implementation enables an easy and fast means to model electron scattering. We compare simulated transmission electron microscopy images and diffraction patterns to experimental data, showing an accuracy equivalent to earlier all-electron calculations at a much lower computational cost.

Original languageEnglish
JournalUltramicroscopy
Volume197
Pages (from-to)16-22
Number of pages7
ISSN0304-3991
DOIs
Publication statusPublished - 2019

Keywords

  • 2D materials
  • DFT
  • QSTEM
  • TEM

Cite this

Susi, Toma ; Madsen, Jacob ; Ludacka, Ursula ; Mortensen, Jens Jørgen ; Pennycook, Timothy J. ; Lee, Zhongbo ; Kotakoski, Jani ; Kaiser, Ute ; Meyer, Jannik C. / Efficient first principles simulation of electron scattering factors for transmission electron microscopy. In: Ultramicroscopy. 2019 ; Vol. 197. pp. 16-22.
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title = "Efficient first principles simulation of electron scattering factors for transmission electron microscopy",
abstract = "Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These typically use the independent atom approximation that neglects bonding effects, which may, however, be measurable and of physical interest. Since all electrons and the nuclear cores contribute to the scattering potential, simulations that go beyond this approximation have relied on computationally highly demanding all-electron calculations. Here, we describe a new method to generate ab initio electrostatic potentials when describing the core electrons by projector functions. Combined with an interface to quantitative image simulations, this implementation enables an easy and fast means to model electron scattering. We compare simulated transmission electron microscopy images and diffraction patterns to experimental data, showing an accuracy equivalent to earlier all-electron calculations at a much lower computational cost.",
keywords = "2D materials, DFT, QSTEM, TEM",
author = "Toma Susi and Jacob Madsen and Ursula Ludacka and Mortensen, {Jens J{\o}rgen} and Pennycook, {Timothy J.} and Zhongbo Lee and Jani Kotakoski and Ute Kaiser and Meyer, {Jannik C.}",
year = "2019",
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language = "English",
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pages = "16--22",
journal = "Ultramicroscopy",
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Susi, T, Madsen, J, Ludacka, U, Mortensen, JJ, Pennycook, TJ, Lee, Z, Kotakoski, J, Kaiser, U & Meyer, JC 2019, 'Efficient first principles simulation of electron scattering factors for transmission electron microscopy', Ultramicroscopy, vol. 197, pp. 16-22. https://doi.org/10.1016/j.ultramic.2018.11.002

Efficient first principles simulation of electron scattering factors for transmission electron microscopy. / Susi, Toma; Madsen, Jacob; Ludacka, Ursula; Mortensen, Jens Jørgen; Pennycook, Timothy J.; Lee, Zhongbo; Kotakoski, Jani; Kaiser, Ute; Meyer, Jannik C.

In: Ultramicroscopy, Vol. 197, 2019, p. 16-22.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Efficient first principles simulation of electron scattering factors for transmission electron microscopy

AU - Susi, Toma

AU - Madsen, Jacob

AU - Ludacka, Ursula

AU - Mortensen, Jens Jørgen

AU - Pennycook, Timothy J.

AU - Lee, Zhongbo

AU - Kotakoski, Jani

AU - Kaiser, Ute

AU - Meyer, Jannik C.

PY - 2019

Y1 - 2019

N2 - Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These typically use the independent atom approximation that neglects bonding effects, which may, however, be measurable and of physical interest. Since all electrons and the nuclear cores contribute to the scattering potential, simulations that go beyond this approximation have relied on computationally highly demanding all-electron calculations. Here, we describe a new method to generate ab initio electrostatic potentials when describing the core electrons by projector functions. Combined with an interface to quantitative image simulations, this implementation enables an easy and fast means to model electron scattering. We compare simulated transmission electron microscopy images and diffraction patterns to experimental data, showing an accuracy equivalent to earlier all-electron calculations at a much lower computational cost.

AB - Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These typically use the independent atom approximation that neglects bonding effects, which may, however, be measurable and of physical interest. Since all electrons and the nuclear cores contribute to the scattering potential, simulations that go beyond this approximation have relied on computationally highly demanding all-electron calculations. Here, we describe a new method to generate ab initio electrostatic potentials when describing the core electrons by projector functions. Combined with an interface to quantitative image simulations, this implementation enables an easy and fast means to model electron scattering. We compare simulated transmission electron microscopy images and diffraction patterns to experimental data, showing an accuracy equivalent to earlier all-electron calculations at a much lower computational cost.

KW - 2D materials

KW - DFT

KW - QSTEM

KW - TEM

U2 - 10.1016/j.ultramic.2018.11.002

DO - 10.1016/j.ultramic.2018.11.002

M3 - Journal article

VL - 197

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EP - 22

JO - Ultramicroscopy

JF - Ultramicroscopy

SN - 0304-3991

ER -