日本物理学会誌及びJournal of the Physical Society of Japanの月刊について

Computational Materials Science X

We use a combination of symmetry arguments and first-principles calculations to explore the connection between structural distortions and ferroelectricity in the perovskite family of materials. We explain the role of octahedral rotations in suppressing ferroelectricity in these materials and show that, as the tolerance factor decreases, rotations alone cannot fully suppress ferroelectricity. Our results show that it is cation displacements (`hidden' in Glazer notation) that accompany the rotations, rather than the rotations themselves, that play the decisive role in suppressing ferroelectricity in these cases. We use the knowledge gained in our analysis of this problem to explain the origin of ferroelectricity in $R3c$ materials such as FeTiO$_3$ and ZnSnO$_3$ and to suggest strategies for the design and synthesis of new perovskite ferroelectrics. Our results have implications not only for the fundamental crystal chemistry of the perovskites but also for the discovery of new functional materials.

Why Are There So Few Perovskite Ferroelectrics

Antiferroelectric-based dielectric capacitors are receiving tremendous attention for their outstanding energy-storage performance and extraordinary flexibility in collecting pulsed powers. Nevertheless, the in situ atomic-scale structural-evolution pathway, inherently coupling to the energy storage process, has not been elucidated for the ultimate mechanistic understanding so far. Here, time- and atomic-resolution structural phase evolution in antiferroelectric PbZrO3 during storage of energy from the electron-beam illumination is reported. By employing state-of-the-art negative-spherical-aberration imaging technique, the quantitative transmission electron microscopy study presented herein clarifies that the hierarchical evolution of polar oxygen octahedra associated with the unit-cell volume change and polarization rotation accounts for the stepwise antiferroelectric-to-ferroelectric phase transition. In particular, an unconventional ferroelectric category-the ferrodistortive phase characteristic of a unique cycloidal polarization order-is established during the dynamic structure investigation. Through clarifying the atomic-scale phase transformation pathway, findings of this work unveil a new territory to explore novel ferrodistortive phases in energy-storage materials with the nonpolar-to-polar phase transitions.

/pdf/an-unconventional-transient-phase-with-cycloidal-order-of-2uvig3q1ut.pdf

An Unconventional Transient Phase with Cycloidal Order of Polarization in Energy-Storage Antiferroelectric PbZrO3.

Photodetectors are one of the most important components for a future "Internet-of-Things" information society. Compared to the mainstream semiconductor-based photodetectors, emerging devices based on two-dimensional (2D) materials and ferroelectrics as well as their hybrid systems have been extensively studied in recent decades due to their outstanding performances and related interesting physical, electrical, and optoelectronic phenomena. In this paper, we review the photodetection based on 2D materials and ferroelectric hybrid systems. The fundamentals of 2D and ferroelectric materials as well as the interaction in the hybrid system will be introduced. Ferroelectricity modulated optoelectronic properties in the hybrid system will be discussed in detail. After the basics and figures of merit of photodetectors are summarized, the 2D-ferroelectrics devices with different structures including p-n diodes, Schottky diodes, and field-effect transistors will be reviewed and compared. The polarization of ferroelectrics offers the possibility of the modulation and enhancement of the photodetection in the hybrid detectors, which will be discussed in depth. Finally, the challenges and perspectives of the photodetectors based on 2D ferroelectrics will be proposed. This Review outlines the important aspects of the recent development of the hybrid system of 2D and ferroelectric materials, which could interact with each other and thus lead to photodetectors with higher performances. Such a Review will be helpful for the research of emerging physical phenomena and for the design of multifunctional nanoscale electronic and optoelectronic devices.

Hybrid System Combining Two-Dimensional Materials and Ferroelectrics and Its Application in Photodetection.

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.

https://link.aps.org/accepted/10.1103/PhysRevLett.120.197602

Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites and Related Materials.

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Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites and Related Materials.