Dopant segregation inside and outside dislocation cores in perovskite BaSnO 3 and reconstruction of the local atomic and electronic structures

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2020-06
2020-11

Date completed

2021-04-21

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Title

Dopant segregation inside and outside dislocation cores in perovskite BaSnO 3 and reconstruction of the local atomic and electronic structures

Published Date

2021-04-26

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Author Contact

Yun, Hwanhui
yunxx133@umn.edu

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Dataset
Simulation Data

Abstract

Distinct dopant behaviors inside and outside dislocation cores are identified by atomic-resolution electron microscopy in perovskite BaSnO3 with considerable consequences on local atomic and electronic structures. Driven by elastic strain, when A-site designated La dopants segregate near a dislocation core, the dopant atoms accumulate at the Ba sites in compressively strained regions. This triggers formation of Ba-vacancies adjacent to the core atomic sites resulting in reconstruction of the core. Notwithstanding the presence of extremely large tensile strain fields, when La atoms segregate inside the dislocation core, they become B-site dopants, replacing Sn atoms and compensating the positive charge of the core oxygen vacancies. Electron energy-loss spectroscopy shows that the local electronic structure of these dislocations changes dramatically due to segregation of the dopants inside and around the core ranging from formation of strong La-O hybridized electronic states near the conduction band minimum to insulator-to-metal transition.

Description

Structure and input files for the anti-phase boundary in BaSnO3 relaxation simulation.

Referenced by

https://doi.org/10.1021/acs.nanolett.1c00966

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Suggested citation

Yun, Hwanhui; Prakash, Abhinav; Birol, Turan; Jalan, Bharat; Mkhoyan, K. Andre. (2021). Dopant segregation inside and outside dislocation cores in perovskite BaSnO 3 and reconstruction of the local atomic and electronic structures. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/y84x-dg79.
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File View/OpenDescriptionSize
Initial_APB_structure.zipInitial structure files of anti-phase boundary in BaSnO34.04 KB
Final_APB_structure.zipFinal structure files of anti-phase boundary in BaSnO313.9 KB
relax.inInput file for structure relaxation in Quantum Espresso5.61 KB
ReadMe.txtReadme Description of the Dataset4.13 KB

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