Ferroelectric Organic Materials Catch Up with Oxides

Bonnell, Dawn A.

doi:10.1126/science.1232939

Cited by 40 publications

(45 citation statements)

References 10 publications

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“…93,94 We showed the DDEC6 NACs for this material are chemically reasonable and have good transferability among the three DIPAB crystal phases. One of these three phases is ferroelectric.…”

Section: Discussionmentioning

confidence: 74%

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Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials

2016

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Net atomic charges (NACs) are widely used throughout the chemical sciences to concisely summarize key information about charge transfer between atoms in materials. The vast majority of NAC definitions proposed to date are unsuitable for describing the wide range of material types encountered across the chemical sciences. In this article, we show the DDEC6 method reproduces important chemical, theoretical, and experimental properties across an extremely broad range of material types including small and large molecules, organometallics, nanoclusters, porous solids, nonporous solids, and solid surfaces. Some important comparisons we make are: (a) correlations between various NAC models and spectroscopically measured core-electron binding energy shifts for Ti-, Fe-, and Mo-containing solids, (b) comparisons between DDEC6 and experimentally extracted NACs for formamide and natrolite, (c) comparisons of accuracy of different NAC methods for reproducing the electrostatic potential surrounding a material across one and multiple system conformations, (d) comparisons between calculated and chemically expected electron transfer trends for atoms in numerous dense solids, solid surfaces, and molecules, (e) an assessment of NAC transferability between three crystal phases of the diisopropylammonium bromide organic ferroelectric, and (f) comparisons between DDEC6 and polarized neutron diffraction atomic spin moments for the Mn 12 -acetate single-molecule magnet. We find the DDEC6 NACs are ideally suited for constructing flexible force-fields and give reasonable agreement with force-fields commonly used to simulate biomolecules and water. We find the DDEC6 method is more accurate than the DDEC3 method for analyzing a broad range of materials. This broad applicability to periodic and non-periodic materials irrespective of the basis set type makes the DDEC6 method suited for use as a default atomic population analysis method in quantum chemistry programs. † Electronic supplementary information (ESI) available: Tables listing spectroscopically measured core electron energies and Bader, CM5, DDEC3, DDEC6, HD NACs for Ti-and Mo-containing solids; plot comparing DDEC6 to DDEC3 NACs for 14 systems comprised almost entirely of surface atoms; DDEC6 and DDEC3 NACs for Mo 2 C(110) surface with K adatom and NaF (001) surface; DDEC6 and DDEC3 NACs, atomic dipoles, and atomic quadrupoles for SrTiO 3 (100) surface and bulk crystal; DDEC6, DDEC3, Bader, and IH NACs for NaF and SrTiO 3 bulk crystals; xyz les (which can be read using any text editor or the free Jmol visualization program downloadable from jmol.sourceforge.net) containing geometries, NACs, atomic dipoles and quadrupoles, tted tail decay exponents, and ASMs. See

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“…93,94 We showed the DDEC6 NACs for this material are chemically reasonable and have good transferability among the three DIPAB crystal phases. One of these three phases is ferroelectric.…”

Section: Discussionmentioning

confidence: 74%

“…93,94 It has a high spontaneous polarization (measured by electric eld cycling), a high dielectric constant, and a low coercive eld. 93,94 It has a high spontaneous polarization (measured by electric eld cycling), a high dielectric constant, and a low coercive eld.…”

Section: Diisopropylammonium Bromide Ferroelectric Crystalmentioning

confidence: 99%

Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials

2016

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“…Recently, we discovered a new ferroelectric, diisopropylammonium bromide, which has spontaneous polarization as large as that of BaTiO 3 and above room temperature transition temperature [5]. The surprisingly strong ferroelectric behavior in this organic compound suggests a reconsideration of the generality of charge interactions that underlie related properties [6]. Furthermore, Liu et al [7] discovered ferroelectricity in biological materials, although piezoelectric and pyroelectric behaviors have been widely studied, which hints ferroelectric coupling is an important part of some biological processes [6].…”

mentioning

confidence: 99%

“…The surprisingly strong ferroelectric behavior in this organic compound suggests a reconsideration of the generality of charge interactions that underlie related properties [6]. Furthermore, Liu et al [7] discovered ferroelectricity in biological materials, although piezoelectric and pyroelectric behaviors have been widely studied, which hints ferroelectric coupling is an important part of some biological processes [6]. Therefore, organic and/or organic-inorganic hybrid ferroelectric research [8] is very important since it acts as a bridge to the understanding of coupling in oxides and that in complex soft materials.…”

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confidence: 99%

4-Methoxyanilinium Perrhenate 18-Crown-6: A New Ferroelectric with Order Originating in Swinglike Motion Slowing Down

Cai

et al. 2013

Phys. Rev. Lett.

142

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A supramolecular adduct 4-methoxyanilinium perrhenate 18-crown-6 was synthesized, which undergoes a disorder-order structural phase transition at about 153 K (T(c)) due to slowing down of a pendulumlike motion of the 4-methoxyanilinium group upon cooling. Ferroelectric hysteresis loop measurements give a spontaneous polarization of 1.2 μC/cm2. Temperature-dependent solid-state nuclear magnetic resonance measurements reveal three kinds of molecular motions existing in the compound: pendulumlike swing of 4-methoxyanilinium cation, rotation of 18-crown-6 ring, and rotation of the methoxyl group. When the temperature decreases, the first two motions are frozen at about 153 K and the methoxyl group becomes rigid at around 126 K. The slowing down or freezing of pendulumlike motion of the cation triggered by temperature decreasing corresponds to the centrosymmetric-to-noncentrosymmetric arrangement of the compound, resulting in the formation of ferroelectricity.

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“…[19][20][21][22] DIPAP was rst discovered by us to be an improper ferroelectric with a transition temperature of about 338 K. 23 According to the Landau theory of phase transitions, the order parameter of improper ferroelectrics is not polarization, which is different from traditional ferroelectrics. [19][20][21][22] DIPAP was rst discovered by us to be an improper ferroelectric with a transition temperature of about 338 K. 23 According to the Landau theory of phase transitions, the order parameter of improper ferroelectrics is not polarization, which is different from traditional ferroelectrics.…”

Section: Introductionmentioning

confidence: 99%

Two reversible ferroelectric phase transitions in diisopropylammonium perchlorate

et al. 2015

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Two reversible first-order phase transitions were found in an improper ferroelectric, diisopropylammonium perchlorate (DIPAP), due to the crystal symmetry transforming from P2 1 /c to P1 at 296 K, and subsequently to P2 1 /c at 338 K in the heating process, similar to the structural transitions of the first discovered ferroelectric, Rochelle salt. The dielectric behavior shows two remarkable dielectric step-like increases at 296 K and 338 K, characteristic of improper ferroelectrics. The mechanism of the two improper ferroelectric phase transitions involves the transformation of diisopropylammonium cations and perchlorate anions, as confirmed by X-ray diffraction and Raman spectroscopy.

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Ferroelectric Organic Materials Catch Up with Oxides

Abstract: An organic salt displays ferroelectric properties comparable to those of barium titanate but should be easier to process in device fabrication. [Also see Report by Fu et al. ]

Cited by 40 publications

References 10 publications

Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials

Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials

4-Methoxyanilinium Perrhenate 18-Crown-6: A New Ferroelectric with Order Originating in Swinglike Motion Slowing Down

Two reversible ferroelectric phase transitions in diisopropylammonium perchlorate

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