Local polarization in oxygen-deficient 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>La</mml:mi><mml:mi>Mn</mml:mi><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:math>
 induced by charge localization in the Jahn-Teller distorted structure

Ricca, Chiara; Niederhauser, Nicolas

doi:10.1103/physrevresearch.2.042040

Cited by 7 publications

(4 citation statements)

References 53 publications

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“…Fig 2). We note here that this polarization is of similar magnitude as in conventional ferroelectrics such as BaTiO 3 (22 µC/cm 2 ) 54,55 . This increased polarization is accompanied by an average increase of the Mn off-centering defects.…”

Section: Interplay Between the Polar Defect Strain And Polarizationsupporting

confidence: 71%

Ferroelectricity promoted by cation/anion divacancies in SrMnO$_3$

Ricca¹,

Berkowitz²

2021

Preprint

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We investigate the effect of polar Sr-O vacancy pairs on the electric polarization of SrMnO 3 (SMO) thin films using density functional theory (DFT) calculations. This is motivated by indications that ferroelectricity in complex oxides can be engineered by epitaxial strain but also via the defect chemistry. Our results suggest that intrinsic doping by cation and anion divacancies can induce a local polarization in unstrained non-polar SMO thin films and that a ferroelectric state can be stabilized below the critical strain of the stoichiometric material. This polarity is promoted by the electric dipole associated with the defect pair and its coupling to the atomic relaxations upon defect formation that polarize a region around the defect. This suggests that polar defect pairs affect the strain-dependent ferroelectricity in semiconducting antiferromagnetic SMO. For metallic ferromagnetic SMO we find a much weaker coupling between the defect dipole and the polarization due to much stronger electronic screening. Coupling of defect-pair dipoles at high enough concentrations along with their switchable orientation thus makes them a promising route to affect the ferroelectric transition in complex transition metal oxide thin films.

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Section: Interplay Between the Polar Defect Strain And Polarizationsupporting

confidence: 71%

Ferroelectricity promoted by cation/anion divacancies in SrMnO$_3$

Ricca¹,

Berkowitz²

2021

Preprint

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“…We note here that this polarization is of similar magnitude as in conventional ferroelectrics such as BaTiO 3 (22 μC cm −2 ). 53,54 This increased polarization is accompanied by an average increase of the Mn off-centering up to about 0.3 Å (see Fig. 11 ).…”

Section: Resultsmentioning

confidence: 90%

Ferroelectricity promoted by cation/anion divacancies in SrMnO₃

Ricca

Berkowitz

2021

J. Mater. Chem. C

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“…Complex transition metal perovskite oxides are a versatile class of materials with a wide spectrum of functional properties. They can be insulating, semiconducting, or metallic and show technologically relevant phenomena such as magnetism, ferroelectricity, or the more exotic high-temperature superconductivity and colossal magnetoresistance. − These properties are the result of a complex interplay of charge, orbital, spin, and lattice degrees of freedom and depend strongly on strain and the defect chemistry. − The structural compatibility between different perovskites allows them to be stacked on top of each other, and the advances in deposition techniques enabled the fabrication of complex multifunctional heterostructures with relative ease. These heterostructures often give rise to interesting, novel, and unexpected physical phenomena emerging at the interface where materials with different structural and electronic properties meet: quasi-two-dimensional (2D) electron gas, colossal ionic conductivity, giant thermoelectric effect, or resistance switching. ,,− …”

Section: Introductionmentioning

confidence: 99%

“… 1 − 4 These properties are the result of a complex interplay of charge, orbital, spin, and lattice degrees of freedom 1 and depend strongly on strain and the defect chemistry. 5 − 7 The structural compatibility between different perovskites allows them to be stacked on top of each other, and the advances in deposition techniques enabled the fabrication of complex multifunctional heterostructures with relative ease. These heterostructures often give rise to interesting, novel, and unexpected physical phenomena emerging at the interface where materials with different structural and electronic properties meet: quasi-two-dimensional (2D) electron gas, colossal ionic conductivity, giant thermoelectric effect, or resistance switching.…”

Section: Introductionmentioning

confidence: 99%

Combined Theoretical and Experimental Study of the Moiré Dislocation Network at the SrTiO₃-(La,Sr)(Al,Ta)O₃ Interface

Ricca,

Skoropata,

Rossell

et al. 2023

ACS Appl. Mater. Interfaces

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Recently, a highly ordered Moirédislocation lattice was identified at the interface between a SrTiO 3 (STO) thin film and the (LaAlO 3 ) 0.3 (Sr 2 TaAlO 6 ) 0.7 (LSAT) substrate. A fundamental understanding of the local ionic and electronic structures around the dislocation cores is crucial to further engineer the properties of these complex multifunctional heterostructures. Here, we combine experimental characterization via analytical scanning transmission electron microscopy with results of molecular dynamics and density functional theory calculations to gain insights into the structure and defect chemistry of these dislocation arrays. Our results show that these dislocations lead to undercoordinated Ta/Al cations at the dislocation core, where oxygen vacancies can easily be formed, further facilitated by the presence of cation vacancies. The reduced Ti 3+ observed experimentally at the dislocations by electron energy-loss spectroscopy is a consequence of both the structure of the dislocation itself and of the electron doping due to oxygen vacancy formation. Finally, the experimentally observed Ti diffusion into the LSAT around the dislocation core occurs only together with cation vacancy formation in the LSAT or Ta diffusion into STO.

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Local polarization in oxygen-deficient LaMnO3 induced by charge localization in the Jahn-Teller distorted structure

Cited by 7 publications

References 53 publications

Ferroelectricity promoted by cation/anion divacancies in SrMnO$_3$

Ferroelectricity promoted by cation/anion divacancies in SrMnO$_3$

Ferroelectricity promoted by cation/anion divacancies in SrMnO₃

Combined Theoretical and Experimental Study of the Moiré Dislocation Network at the SrTiO₃-(La,Sr)(Al,Ta)O₃ Interface

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Local polarization in oxygen-deficient LaMnO3 induced by charge localization in the Jahn-Teller distorted structure

Cited by 7 publications

References 53 publications

Ferroelectricity promoted by cation/anion divacancies in SrMnO$_3$

Ferroelectricity promoted by cation/anion divacancies in SrMnO$_3$

Ferroelectricity promoted by cation/anion divacancies in SrMnO3

Combined Theoretical and Experimental Study of the Moiré Dislocation Network at the SrTiO3-(La,Sr)(Al,Ta)O3 Interface

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Product

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Ferroelectricity promoted by cation/anion divacancies in SrMnO₃

Combined Theoretical and Experimental Study of the Moiré Dislocation Network at the SrTiO₃-(La,Sr)(Al,Ta)O₃ Interface