Beyond Coherent Oxide Heterostructures: Atomic-Scale Structure of Misfit Dislocations
Abstract
Abstract Nanoscale design of complex oxide heterostructures and thin films is imperative as they have significant promise in novel technological applications. A coherent interface is formed in oxide heterostructures with small mismatches, and the lattice mismatch is completely compensated by elastic strain. In semi‐coherent oxide heterostructures, when an epitaxial layer is grown on the substrate above the critical thickness of the film, misfit dislocations are formed to mitigate the strain between the two materials with dissimilar lattice constants. Key properties of semi‐coherent oxide heterostructures are influenced or even controlled by the presence of misfit dislocations. Therefore, it is critical to understand the atomic‐scale structure of semi‐coherent oxide heterostructures, specifically the structure of misfit dislocations that are ubiquitous at such heterointerfaces. Numerous state‐of‐the‐art experiments have reported emergent phenomena at semi‐coherent oxide heterostructures, wherein misfit dislocations play a crucial role. However, their atomic‐scale and nanoscale structure is not always discernable from experiments. Due to large system sizes, computational studies dedicated to examining misfit dislocations in semi‐coherent oxide heterostructures are still in their infancy. This review aims to summarize the recent advancements and challenges involved in computational studies elucidating the atomic‐scale structure of misfit dislocations in semi‐coherent oxide heterostructures and motivate future computationalmore »
- Authors:
-
[1];
[2]
- Rochester Inst. of Technology, NY (United States)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC). Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1561082
- Alternate Identifier(s):
- OSTI ID: 1529432
- Report Number(s):
- LA-UR-19-23639
Journal ID: ISSN 2513-0390
- Grant/Contract Number:
- 89233218CNA000001
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Advanced Theory and Simulations
- Additional Journal Information:
- Journal Volume: 2; Journal Issue: 9; Journal ID: ISSN 2513-0390
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; misfit dislocations; molecular dynamics; semi‐coherent oxide interfaces; strain thin films
Citation Formats
Dholabhai, Pratik P., and Uberuaga, Blas P. Beyond Coherent Oxide Heterostructures: Atomic-Scale Structure of Misfit Dislocations. United States: N. p., 2019.
Web. doi:10.1002/adts.201900078.
Dholabhai, Pratik P., & Uberuaga, Blas P. Beyond Coherent Oxide Heterostructures: Atomic-Scale Structure of Misfit Dislocations. United States. https://doi.org/10.1002/adts.201900078
Dholabhai, Pratik P., and Uberuaga, Blas P. Mon .
"Beyond Coherent Oxide Heterostructures: Atomic-Scale Structure of Misfit Dislocations". United States. https://doi.org/10.1002/adts.201900078. https://www.osti.gov/servlets/purl/1561082.
@article{osti_1561082,
title = {Beyond Coherent Oxide Heterostructures: Atomic-Scale Structure of Misfit Dislocations},
author = {Dholabhai, Pratik P. and Uberuaga, Blas P.},
abstractNote = {Abstract Nanoscale design of complex oxide heterostructures and thin films is imperative as they have significant promise in novel technological applications. A coherent interface is formed in oxide heterostructures with small mismatches, and the lattice mismatch is completely compensated by elastic strain. In semi‐coherent oxide heterostructures, when an epitaxial layer is grown on the substrate above the critical thickness of the film, misfit dislocations are formed to mitigate the strain between the two materials with dissimilar lattice constants. Key properties of semi‐coherent oxide heterostructures are influenced or even controlled by the presence of misfit dislocations. Therefore, it is critical to understand the atomic‐scale structure of semi‐coherent oxide heterostructures, specifically the structure of misfit dislocations that are ubiquitous at such heterointerfaces. Numerous state‐of‐the‐art experiments have reported emergent phenomena at semi‐coherent oxide heterostructures, wherein misfit dislocations play a crucial role. However, their atomic‐scale and nanoscale structure is not always discernable from experiments. Due to large system sizes, computational studies dedicated to examining misfit dislocations in semi‐coherent oxide heterostructures are still in their infancy. This review aims to summarize the recent advancements and challenges involved in computational studies elucidating the atomic‐scale structure of misfit dislocations in semi‐coherent oxide heterostructures and motivate future computational efforts.},
doi = {10.1002/adts.201900078},
journal = {Advanced Theory and Simulations},
number = 9,
volume = 2,
place = {United States},
year = {Mon Jun 24 00:00:00 EDT 2019},
month = {Mon Jun 24 00:00:00 EDT 2019}
}
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Figures / Tables:
Figure 1: Simplified schematic of perovskite-perovskite heterostructure formed by overlaying a perovskite film on a perovskite substrate. In this scenario, there are two different cases depicted: (a) Coherent interface formed by two perovskites with similar lattice parameters. (b) Semi-coherent interface formed by two perovskites with mismatched lattice parameters and accommodatedmore »
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Works referencing / citing this record:
Semicoherent oxide heterointerfaces: Structure, properties, and implications
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- Uberuaga, Blas Pedro; Dholabhai, Pratik P.; Pilania, Ghanshyam
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Atomic-scale structure of misfit dislocations in CeO 2 /MgO heterostructures and thermodynamic stability of dopant–defect complexes at the heterointerface
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Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.