Negative Thermal Expansion in Hybrid Improper Ferroelectric Ruddlesden-Popper Perovskites by Symmetry Trapping

Senn, Mark S.; Bombardi, A.; Murray, Claire; Vecchini, C.; Scherillo, A.; Luo, X.; Cheong, S.-W.

doi:10.1103/physrevlett.114.035701

Cited by 128 publications

(160 citation statements)

References 26 publications

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“…Within the RP family, the Acaa phase in the n = 2 series also shows NTE experimentally, 17,18 and interestingly consists of an analogous frozen octahedral rotation as in the n = 1 I4 1 /acd. We find that Ca 3 Ge 2 O 7 possesses a similarly compliant eigenvector to Ca 2 GeO 4 when compared to its parent I4/mmm structure.…”

Section: Our Calculationsmentioning

confidence: 99%

“…NTE in the n = 2 (RP2) system, for example, appears to be linked to not just a particular space group symmetry (Acaa), but also proximity to a thermodynamically competing phase of specific symmetry. 17 This understanding allowed us to tune the chemistry of the RP2 solid solution Ca 3−3x Sr 3x Mn 2 O 7 in the phase diagram space to precisely control its NTE. 18 Very recently NTE has also been reported in the n = 1 (RP1) compound Sr 2 19 our explanation for NTE in the RP2 phase directly implicates specific soft phonon modes of RUM-like character with negative Grüneisen parameters.…”

Section: Introductionmentioning

confidence: 99%

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The origin of uniaxial negative thermal expansion in layered perovskites

et al. 2017

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Why is it that ABO 3 perovskites generally do not exhibit negative thermal expansion (NTE) over a wide temperature range, whereas layered perovskites of the same chemical family often do? It is generally accepted that there are two key ingredients that determine the extent of NTE: the presence of soft phonon modes that drive contraction (have negative Grüneisen parameters); and anisotropic elastic compliance that predisposes the material to the deformations required for NTE along a specific axis. This difference in thermal expansion properties is surprising since both ABO 3 and layered perovskites often possess these ingredients in equal measure in their high-symmetry phases. Using first principles calculations and symmetry analysis, we show that in layered perovskites there is a significant enhancement of elastic anisotropy due to symmetry breaking that results from the combined effect of layering and condensed rotations of oxygen octahedra. This feature, unique to layered perovskites of certain symmetry, is what allows uniaxial NTE to persist over a large temperature range. This fundamental insight means that symmetry and the elastic tensor can be used as descriptors in high-throughput screening and to direct materials design.

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Section: Our Calculationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The origin of uniaxial negative thermal expansion in layered perovskites

et al. 2017

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“…There has been a large amount of renewed interest in improper ferroelectric mechanisms recently, particularly in studying the coupling between two nonpolar zone-boundary lattice modes with octahedral tilt character in the RuddlesdenPopper layered perovskites, which has been discussed in the context of "hybrid improper ferroelectricity" [2,[35][36][37]. Here we reveal a mechanism by which two zone-boundary modes, implicitly dependent on orbital degrees of freedom, combine to give polar zone-centered displacements.…”

Section: Charge Ordering and Improper Ferroelectric Couplingmentioning

confidence: 99%

Improper ferroelectric polarization in a perovskite driven by intersite charge transfer and ordering

Chen

Wang

et al. 2018

Phys. Rev. B

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It is of great interest to design and make materials in which ferroelectric polarization is coupled to other order parameters such as lattice, magnetic, and electronic instabilities. Such materials will be invaluable in next-generation data storage devices. Recently, remarkable progress has been made in understanding improper ferroelectric coupling mechanisms that arise from lattice and magnetic instabilities. However, although theoretically predicted, a compact lattice coupling between electronic and ferroelectric (polar) instabilities has yet to be realized. Here we report detailed crystallographic studies of a perovskite Hg A MnO 12 that is found to exhibit a polar ground state on account of such couplings that arise from charge and orbital ordering on both the A -and B-sites, which are themselves driven by a highly unusual Mn A -Mn B intersite charge transfer. The inherent coupling of polar, charge, orbital, and hence magnetic degrees of freedom make this a system of great fundamental interest, and demonstrating ferroelectric switching in this and a host of recently reported hybrid improper ferroelectrics remains a substantial challenge.

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“…Among the CSD methods, the most typical and most commonly used method is polymeric solution gelation (Sol-Gel) [35,36]. This method allows to obtain a stable sol and effective control of the polycondensation reaction.…”

Section: Chemical Vapor Deposition (Cvd) and (3) Chemical Bath Deposmentioning

confidence: 99%

Applications of ferroelectrics in photovoltaic devices

et al. 2016

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Ferroelectric materials exhibiting anomalous photovoltaic properties are one of the foci of photovoltaic research. We review the foundations and recent progress in ferroelectric materials for photovoltaic applications, including the physics of ferroelectricity, nature of ferroelectric thin films, characteristics and underlying mechanism of the ferroelectric photovoltaic effect, solar cells based on ferroelectric materials, and other related topics. These findings have important implications for improving the efficiency of photovoltaic cells.

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Negative Thermal Expansion in Hybrid Improper Ferroelectric Ruddlesden-Popper Perovskites by Symmetry Trapping

Cited by 128 publications

References 26 publications

The origin of uniaxial negative thermal expansion in layered perovskites

The origin of uniaxial negative thermal expansion in layered perovskites

Improper ferroelectric polarization in a perovskite driven by intersite charge transfer and ordering

Applications of ferroelectrics in photovoltaic devices

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