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

doi:10.1088/1674-1056/ad8ece

中国物理B ›› 2024, Vol. 33 ›› Issue (12): 120704-120704.doi: 10.1088/1674-1056/ad8ece

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

Sokrates T. Pantelides†

Department of Physics and Astronomy and Department of Electrical and Computer Engineering, Vanderbilt University, Nashville, Tennessee 37235, USA

收稿日期:2024-10-14 修回日期:2024-10-14 接受日期:2024-11-05 出版日期:2024-12-15 发布日期:2024-11-21
通讯作者: Sokrates T. Pantelides E-mail:pantelides@vanderbilt.edu

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

Sokrates T. Pantelides†

Department of Physics and Astronomy and Department of Electrical and Computer Engineering, Vanderbilt University, Nashville, Tennessee 37235, USA

Received:2024-10-14 Revised:2024-10-14 Accepted:2024-11-05 Online:2024-12-15 Published:2024-11-21
Contact: Sokrates T. Pantelides E-mail:pantelides@vanderbilt.edu

摘要/Abstract

摘要： 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.

关键词: electron microscopy, EELS, density-functional-theory calculations

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.

Key words: electron microscopy, EELS, density-functional-theory calculations

中图分类号: (Electron, positron, and ion microscopes; electron diffractometers)

07.78.+s

61.72.Bb (Theories and models of crystal defects) 61.46.Hk (Nanocrystals)

Sokrates T. Pantelides. Combining electron microscopy with atomic-scale calculations—A personal perspective[J]. 中国物理B, 2024, 33(12): 120704-120704.

Sokrates T. Pantelides. Combining electron microscopy with atomic-scale calculations—A personal perspective[J]. Chin. Phys. B, 2024, 33(12): 120704-120704.

参考文献

[1] Maiti A, Chisholm M F, Pennycook S J and Pantelides S T 1996 Phys. Rev. Lett. 77 1306
[2] Chisholm M F, Maiti A, Pennycook S J and Pantelides S T 1998 Phys. Rev. Lett. 81 132
[3] Yan Y, Chisholm M F, Duscher G, Maiti A, Pennycook S J and Pantelides S T 1998 Phys. Rev. Lett. 81 3675
[4] Klie R, Buban J P, Varela M, Franceschetti A, Jooss C, Zhu Y, Browning N D, Pantelides S T and Pennycook S J 2005 Nature 435 475
[5] Wang S, Borisevich A Y, Rashkeev S N, Glazoff M V, Sohlberg K, Pennycook S J and Pantelides S T 2004 Nat. Mater. 3 143
[6] Biškup N, Salafranca J, Mehta V, Oxley M P, Suzuki Y, Pennycook S J, Pantelides S T and Varela M 2014 Phys. Rev. Lett. 112 087202
[7] Pennycook T J, McBride J R, Rosenthal S J, Pennycook S J and Pantelides S T 2012 Nano Lett. 12 3038
[8] Lee J, Zhou W, Pennycook S J, Idrobo J C and Pantelides S T 2013 Nat. Commun. 4 1650
[9] Lee J, Yang Z, Zhou W, Pennycook S J, Pantelides S T and Chisholm M F 2014 Proc. Natl. Acad. Sci. USA 111 7522
[10] Lin J, Cretu O, Zhou W, Suenaga K, Prasai D, Bolotin K I, Cuong N T, Otani M, Okada S, Lupini A R, Idrobo J C, Caudel D, Burger A, Ghimire N J, Yan J, Mandrus D G, Pennycook S J and Pantelides S T 2014 Nat. Nanotechnol. 9 436
[11] Zheng Q, Feng T, Hachtel J A, Ishikawa R, Cheng Y, Daemen L, Xing J, Idrobo J C, Yan J, Shibata N, Ikuhara Y, Sales B C, Pantelides S T and Chi M 2021 Sci. Adv. 7 eabe6819
[12] Yang Q, Wang Y P, Shi X L, Li X X, Zhao E, Chen Z G, Zou J, Leng K, Cai Y, Zhu L, Pantelides S T and Lin J 2024 Nat. Commun. 15 6074
[13] Hoglund E R, Bao D L, O’Hara A, Makarem S, Piontkowski Z T, Matson J R, Yadav A K, Haislmaier R C, Engel-Herbert R, Ihlefeld J F, Ravichandran J, Ramesh R, Caldwell J D, Beechem T E, Tomlo J A, Hachtel J A, Pantelides S T, Hopkins P E and Howe J M 2022 Nature 601 556
[14] Hoglund E, Bao D L, O’Hara A, Pfeifer T, Hoque Md S B, Makarem S, Howe J M, Pantelides S T, Hopkins P E and Hatchel J A 2023 Adv. Mater. 35 2208920
[15] Hoglund E R, Walker H A, Hussain M K, Bao D L, Ni H, Mamun A, Baxter J, Caldwell J D, Khan A, Pantelides S T, Hopkins P E and Hachtel J A 2024 Adv. Mater. 36 2402925
[16] Xu M, Bao D L, Li A, Gao M, Meng D, Li A, Du S, Su G, Pennycook S J, Pantelides S T and Zhou W 2023 Nat. Mater. 22 612
[17] Bao D L, Xu M, Li A W, Su G, Zhou W and Pantelides S T 2024 Nanosc. Horiz. 9 248
[18] Hoglund E R, Walker H A, Hussain Md K, Bao D L, Ni H, Mamun A, Baxter J, Caldwell J D, Khan A, Pantelides S T, Hopkins P E and Hachtel J A 2024 Adv. Mater. 36 2402925
[19] Walker H A, Hoglund E R, Bao D L, Hussain Md K, Ni H, Mamun A, Baxter J, Khan A, Caldwell J D, Hopkins P E, Hachtel J A and Pantelides S T 2024 Microsc. Microanal. 30 455
[20] Zeiger P M and Rusz J 2020 Phys. Rev. Lett. 124 025501
[21] Rossi A W, Bourgeois M R, Walton C and Masiello D J 2024 Nano Lett. 24 7748

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

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

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