Combining electron microscopy with atomic-scale calculations—A personal perspective

doi:10.1088/1674-1056/ad8ece

Abstract I had the privilege and the pleasure to work closely with Stephen J. Pennycook for about twenty years, having a group of post-docs and Vanderbilt-University graduate students embedded in his electron microscopy group at Oak Ridge National Laboratory, spending on average a day per week there. We combined atomic-resolution imaging of materials, electron-energy-loss spectroscopy, and density-functional-theory calculations to explore and elucidate diverse materials phenomena, often resolving long-standing issues. This paper is a personal perspective of that journey, highlighting a few examples to illustrate the power of combining theory and microscopy and closing with an assessment of future prospects.

Keywords: electron microscopy EELS density-functional-theory calculations

Received: 14 October 2024
Revised: 14 October 2024
Accepted manuscript online: 05 November 2024

PACS:	07.78.+s	(Electron, positron, and ion microscopes; electron diffractometers)
	61.72.Bb	(Theories and models of crystal defects)
	61.46.Hk	(Nanocrystals)

Corresponding Authors: Sokrates T. Pantelides
E-mail: pantelides@vanderbilt.edu

Cite this article:

Sokrates T. Pantelides Combining electron microscopy with atomic-scale calculations—A personal perspective 2024 Chin. Phys. B 33 120704

[1] Maiti A, Chisholm M F, Pennycook S J and Pantelides S T 1996 Phys. Rev. Lett. 77 1306
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[20] Zeiger P M and Rusz J 2020 Phys. Rev. Lett. 124 025501
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