The structure of ABO_{3} perovskites is dominated by two types of unstable modes, namely, the oxygen octahedral rotation (AFD) and ferroelectric (FE) mode. It is generally believed that such AFD and FE modes tend to compete and suppress each other. Here we use first-principles methods to show that a dual nature of the FE-AFD coupling, which turns from competitive to cooperative as the AFD mode strengthens, occurs in numerous perovskite oxides. We provide a unified model of such a dual interaction by introducing novel high-order coupling terms and explain the atomistic origin of the resulting new form of ferroelectricity in terms of universal steric mechanisms. We also predict that such a novel form of ferroelectricity leads to atypical behaviors, such as an enhancement of all the three Cartesian components of the electric polarization under hydrostatic pressure and compressive epitaxial strain.
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http://dx.doi.org/10.1103/PhysRevLett.120.197602 | DOI Listing |
J Am Chem Soc
January 2025
School of Chemistry, University of Leeds, Leeds LS2 9JT, U.K.
Ferroelectric nematic (N) liquid crystals combine liquid-like fluidity and orientational order of conventional nematics with macroscopic electric polarization comparable in magnitude to solid-state ferroelectric materials. Here, we present a systematic study of twenty-seven homologous materials with various fluorination patterns, giving new insight into the molecular origins of spontaneous polar ordering in fluid ferroelectric nematics. Beyond our initial expectations, we find the highest stability of the N phase to be in materials with specific fluorination patterns rather than the maximal fluorination, which might be expected based on simple models.
View Article and Find Full Text PDFSoft Matter
January 2025
Department of Materials Science, University of Patras, 26504 Patras, Greece.
Monte Carlo molecular simulations of curve-shaped rods show the propensity of such shapes to polymorphism revealing both smectic and polar nematic phases. The nematic exhibits a nanoscale modulated local structure characterized by a unique, polar, -symmetry axis that tightly spirals generating a mirror-symmetry-breaking organization of the achiral rods-form chirality. A comprehensive characterization of the polarity and its symmetries in the nematic phase confirms that the nanoscale modulation is distinct from the elastic deformations of a uniaxial nematic director in the twist-bend nematic phase.
View Article and Find Full Text PDFNat Commun
January 2025
School of Physics and Astronomy, University of Nottingham, Nottingham, UK.
Ferroelectrics based on van der Waals semiconductors represent an emergent class of materials for disruptive technologies ranging from neuromorphic computing to low-power electronics. However, many theoretical predictions of their electronic properties have yet to be confirmed experimentally and exploited. Here, we use nanoscale angle-resolved photoemission electron spectroscopy and optical transmission in high magnetic fields to reveal the electronic band structure of the van der Waals ferroelectric indium selenide (α-InSe).
View Article and Find Full Text PDFAdv Mater
January 2025
Shanghai Key Laboratory of Electrical Insulation and Thermal Ageing, School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China.
Achieving optimal capacitive energy storage performance necessitates the integration of high energy storage density, typical of ferroelectric dielectrics, with the low polarization loss associated with linear dielectrics. However, combining these characteristics in a single dielectric material is challenging due to the inherent contradictions between the spontaneous polarization of ferroelectric dielectrics and the adaptability of linear dielectrics to changes in the electric field. To address this issue, a linear isotactic sulfonylated polynorbornene dielectric characterized by ferroelectric-like crystals has been developed.
View Article and Find Full Text PDFACS Nano
January 2025
Functional Materials Research Laboratory, School of Materials Science and Engineering, Tongji University, Shanghai 201804, P. R. China.
Polar vortices are predominantly observed within the confined ferroelectric films and the ferroelectric/paraelectric superlattices. This raises the intriguing question of whether polar vortices can form within relaxor ferroelectric ceramics and subsequently contribute to their energy storage performances. Here, we incorporate 10 mol % CaSnO into the 0.
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