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 journalArticlepeer-review

13 Scopus citations


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 languageEnglish (US)
Pages (from-to)6816-6822
Number of pages7
JournalNano letters
Issue number11
StatePublished - Nov 9 2016
EventMRSEC Highlight IRG-1 Research -
Duration: Nov 1 2016Oct 31 2017

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.

Publisher Copyright:
© 2016 American Chemical Society.


  • DFT
  • EELS
  • Line defect
  • NdTiO
  • perovskite
  • STEM

How much support was provided by MRSEC?

  • Primary

PubMed: MeSH publication types

  • Journal Article


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