A New Line Defect in NdTiO3 Perovskite

Jong Seok Jeong; Mehmet Topsakal; Peng Xu; Bharat Jalan; Renata M. Wentzcovitch; K. Andre Mkhoyan

doi:10.1021/acs.nanolett.6b02532

A New Line Defect in NdTiO₃ Perovskite

Jong Seok Jeong, Mehmet Topsakal, Peng Xu, Bharat Jalan, Renata M. Wentzcovitch, K. Andre Mkhoyan

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

Perovskite oxides form an eclectic class of materials owing to their structural flexibility in accommodating cations of different sizes and valences. They host well-known point and planar defects, but so far no line defect has been identified other than dislocations. Using analytical scanning transmission electron microscopy (STEM) and ab initio calculations, we have detected and characterized the atomic and electronic structures of a novel line defect in NdTiO₃ perovskite. It appears in STEM images as a perovskite cell rotated by 45°. It consists of self-organized Ti-O vacancy lines replaced by Nd columns surrounding a central Ti-O octahedral chain containing Ti⁴⁺ ions, as opposed to Ti³⁺ in the host. The distinct Ti valence in this line defect introduces the possibility of engineering exotic conducting properties in a single preferred direction and tailoring novel desirable functionalities in this Mott insulator.

Original language	English (US)
Pages (from-to)	6816-6822
Number of pages	7
Journal	Nano letters
Volume	16
Issue number	11
DOIs	https://doi.org/10.1021/acs.nanolett.6b02532
State	Published - Nov 9 2016
Event	MRSEC Highlight IRG-1 Research - Duration: Nov 1 2016 → Oct 31 2017 http://mrsec.umn.edu/news-highlights/highlights/

Bibliographical note

Funding Information:
This work was supported in part by NSF MRSEC under awards DMR-0819885 and DMR-1420013, also in part by NSF DMR-1410888, NSF EAR-134866, and EAR-1319361, and by the Defense Threat Reduction Agency, Basic Research Award No. HDTRA1-14-1-0042, to the University of Minnesota. Computational resources were partly provided by Blue Waters sustained-petascale computing project, which is supported by the NSF under awards OCI-0725070 and ACI-1238993 and the state of Illinois. STEM analysis was performed in the Characterization Facility of the University of Minnesota, which receives partial support from the NSF through the MRSEC. Multislice computer simulations were performed at the Minnesota Supercomputing Institute.

Keywords

DFT
EELS
Line defect
NdTiO
perovskite
STEM

How much support was provided by MRSEC?

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Reporting period for MRSEC

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PubMed: MeSH publication types

Journal Article

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2 Finished
2 Active

MRSEC IRG-1: Electrostatic Control of Materials
Leighton, C., Birol, T., Fernandes, R. M., Frisbie, D., Goldman, A. M., Greven, M., Jalan, B., Koester, S. J., He, T., Jeong, J. S., Koirala, S., Paul, A., Thoutam, L. R. & Yu, G.
9/1/98 → …
Project: Research project
MRSEC IRG-2: Sustainable Nanocrystal Materials
Kortshagen, U. R., Aydil, E. S., Campbell, S. A., Francis, L. F., Haynes, C. L., Hogan, C., Mkhoyan, A., Shklovskii, B. I. & Wang, X.
9/1/98 → …
Project: Research project
University of Minnesota MRSEC (DMR-1420013)
Lodge, T.
11/1/14 → 10/31/20
Project: Research project

Cite this

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title = "A New Line Defect in NdTiO3 Perovskite",

abstract = "Perovskite oxides form an eclectic class of materials owing to their structural flexibility in accommodating cations of different sizes and valences. They host well-known point and planar defects, but so far no line defect has been identified other than dislocations. Using analytical scanning transmission electron microscopy (STEM) and ab initio calculations, we have detected and characterized the atomic and electronic structures of a novel line defect in NdTiO3 perovskite. It appears in STEM images as a perovskite cell rotated by 45°. It consists of self-organized Ti-O vacancy lines replaced by Nd columns surrounding a central Ti-O octahedral chain containing Ti4+ ions, as opposed to Ti3+ in the host. The distinct Ti valence in this line defect introduces the possibility of engineering exotic conducting properties in a single preferred direction and tailoring novel desirable functionalities in this Mott insulator.",

keywords = "DFT, EELS, Line defect, NdTiO, perovskite, STEM",

author = "Jeong, {Jong Seok} and Mehmet Topsakal and Peng Xu and Bharat Jalan and Wentzcovitch, {Renata M.} and Mkhoyan, {K. Andre}",

note = "Funding Information: This work was supported in part by NSF MRSEC under awards DMR-0819885 and DMR-1420013, also in part by NSF DMR-1410888, NSF EAR-134866, and EAR-1319361, and by the Defense Threat Reduction Agency, Basic Research Award No. HDTRA1-14-1-0042, to the University of Minnesota. Computational resources were partly provided by Blue Waters sustained-petascale computing project, which is supported by the NSF under awards OCI-0725070 and ACI-1238993 and the state of Illinois. STEM analysis was performed in the Characterization Facility of the University of Minnesota, which receives partial support from the NSF through the MRSEC. Multislice computer simulations were performed at the Minnesota Supercomputing Institute.; MRSEC Highlight IRG-1 Research, Pd3 ; Conference date: 01-11-2016 Through 31-10-2017",

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T1 - A New Line Defect in NdTiO3 Perovskite

AU - Jeong, Jong Seok

AU - Topsakal, Mehmet

AU - Xu, Peng

AU - Jalan, Bharat

AU - Wentzcovitch, Renata M.

AU - Mkhoyan, K. Andre

N1 - Funding Information: This work was supported in part by NSF MRSEC under awards DMR-0819885 and DMR-1420013, also in part by NSF DMR-1410888, NSF EAR-134866, and EAR-1319361, and by the Defense Threat Reduction Agency, Basic Research Award No. HDTRA1-14-1-0042, to the University of Minnesota. Computational resources were partly provided by Blue Waters sustained-petascale computing project, which is supported by the NSF under awards OCI-0725070 and ACI-1238993 and the state of Illinois. STEM analysis was performed in the Characterization Facility of the University of Minnesota, which receives partial support from the NSF through the MRSEC. Multislice computer simulations were performed at the Minnesota Supercomputing Institute.

PY - 2016/11/9

Y1 - 2016/11/9

N2 - Perovskite oxides form an eclectic class of materials owing to their structural flexibility in accommodating cations of different sizes and valences. They host well-known point and planar defects, but so far no line defect has been identified other than dislocations. Using analytical scanning transmission electron microscopy (STEM) and ab initio calculations, we have detected and characterized the atomic and electronic structures of a novel line defect in NdTiO3 perovskite. It appears in STEM images as a perovskite cell rotated by 45°. It consists of self-organized Ti-O vacancy lines replaced by Nd columns surrounding a central Ti-O octahedral chain containing Ti4+ ions, as opposed to Ti3+ in the host. The distinct Ti valence in this line defect introduces the possibility of engineering exotic conducting properties in a single preferred direction and tailoring novel desirable functionalities in this Mott insulator.

AB - Perovskite oxides form an eclectic class of materials owing to their structural flexibility in accommodating cations of different sizes and valences. They host well-known point and planar defects, but so far no line defect has been identified other than dislocations. Using analytical scanning transmission electron microscopy (STEM) and ab initio calculations, we have detected and characterized the atomic and electronic structures of a novel line defect in NdTiO3 perovskite. It appears in STEM images as a perovskite cell rotated by 45°. It consists of self-organized Ti-O vacancy lines replaced by Nd columns surrounding a central Ti-O octahedral chain containing Ti4+ ions, as opposed to Ti3+ in the host. The distinct Ti valence in this line defect introduces the possibility of engineering exotic conducting properties in a single preferred direction and tailoring novel desirable functionalities in this Mott insulator.

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KW - EELS

KW - Line defect

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KW - perovskite

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