Dimensional control of defect dynamics in perovskite oxide superlattices

Bredeson, Isaac; Zhang, Lipeng; Kent, Paul R. C.; Cooper, Valentino R.; Xu, Haixuan

doi:10.1103/PhysRevMaterials.2.035401

Title: Dimensional control of defect dynamics in perovskite oxide superlattices

Journal Article · Thu Mar 08 00:00:00 EST 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.2.035401· OSTI ID:1464019

Bredeson, Isaac ^[1]; Zhang, Lipeng ^[1];

^[2];

^[2]; Xu, Haixuan ^[3]

The Univ. of Tennessee, Knoxville, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
The Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Point defects play a critical role in the structural, physical, and interfacial properties of perovskite oxide superlattices. However, understanding of the fundamental properties of point defects in superlattices, especially their transport properties, is rather limited. Here, we report predictions of the stability and dynamics of oxygen vacancies in SrTiO₃/PbTiO₃ oxide superlattices using first-principles calculations in combination with the kinetic Monte Carlo method. By varying the stacking period, i.e., changing of n in nSTO/nPTO, we discover a crossover from three-dimensional diffusion to primarily two-dimensional planar diffusion. Such planar diffusion may lead to novel designs of ionic conductors. We show that the dominant vacancy position may vary in the superlattices, depending on the superlattice structure and stacking period, contradicting the common assumption that point defects reside at interfaces. Moreover, we predict a significant increase in room-temperature ionic conductivity for 3STO/3PTO relative to the bulk phases. As a result, considering the variety of cations that can be accommodated in perovskite superlattices and the potential mismatch of spin, charge, and orbitals at the interfaces, this paper identifies a pathway to control defect dynamics for technological applications.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1464019

Alternate ID(s):: OSTI ID: 1424810

Journal Information:: Physical Review Materials, Vol. 2, Issue 3; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 2 works

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