相关论文: Mechanisms of Molecular Ferroelectrics Made Simple
First-principles-based atomistic simulations are used to reveal ferroelectric phases and phase transitions induced in a semiconductor ferroelectric, CsGeBr$_3$, by external loads: hydrostatic pressure, uniaxial and biaxial stresses, and…
The emergence of complex and fascinating states of quantum matter in the neighborhood of zero temperature phase transitions suggests that such quantum phenomena should be studied in a variety of settings. Advanced technologies of the future…
Accurately predicting the Curie temperature ($T_c$) of ferroelectrics from first principles remains a major challenge, as theoretical estimates often fall significantly below experimental values. In this work, we investigate the origin of…
Ferroelectric materials with switchable spontaneous polarization underpin non-volatile memories, transistors, sensors, and emerging neuromorphic chips. Their performance and stability are governed by polarization dynamics and domain…
The ferroelectric to paraelectric phase transition in LiTaO$_3$ and in pure as well as Mg doped LiNbO$_3$ is investigated theoretically by atomistic calculations in the framework of the density functional theory, as well as experimentally…
Fluid molecular ferroelectrics are a new class of organic materials where ferroelectricity is found in conjunction with 3D fluidity whilst still retaining spontaneous polarization values comparable to their traditional solid state…
Fluorite ferroelectrics are exciting candidates for next-generation non-volatile memory devices because their unique ferroelectric mechanism, which arises from unconventional oxygen displacements, permits ferroelectricity with minimal…
We carry out X-ray absorption spectroscopy experiment at oxygen K-edge in croconic acid (C5H2O5) crystal as a prototype of ferroelectric organic molecular solid, whose electric polarization is generated by proton transfer. The experimental…
We propose a ferromagnetic/ferroelectric hybrid double quantum well structure, and present an investigation of the Curie temperature (Tc) modulation in this quantum structure. The combined effects of applied electric fields and spontaneous…
We report ferrielectricity in a single-phase crystal, TSCC -- tris-sarcosine calcium chloride [(CH3NHCH2COOH)3CaCl2]. Ferrielectricity is well known in smectic liquid crystals but almost unknown in true crystalline solids. Pulvari reported…
Ferroelectricity usually fades away when materials are thinned down below a critical value. Employing the first-principles density functional theory and modern theory of polarization, we show that the unique ionic-potential anharmonicity…
Ferroelectrics remain in the focus of scientific attention for decades owing to their fundamental and practical appeal. Recently, ferroelectricity has been demonstrated in semiconducting halide perovskites, offering both a rare combination…
Bimetal transition iodides in two-dimensional scale provide an interesting idea to combine a set of single-transition-metal ferromagnetic semiconductors together. Motivated by structural engineering on bilayer CrI$_3$ to tune its magnetism…
Tris-sarcosine calcium chloride (TSCC) is a highly uniaxial ferroelectric with a Curie temperature of approximately 130K. By suppressing ferroelectricity with bromine substitution on the chlorine sites, pure single crystals were tuned…
From an experimental point of view, room temperature ferroelectricity in BiFeO3 is raising many questions. Electric measurements made a long time ago on solid-solutions of BiFeO3 with Pb(Ti,Zr)O3 indicate that a spontaneous electric…
We analyze a system of polar molecules in a one-dimensional optical lattice. By controlling the internal structure of the polar molecules with static electric and microwave fields, we demonstrate the appearance of a quantum phase transition…
The mechanocaloric effect is the temperature change of a material upon application or removal of an external stress. Beyond its fundamental interest, this caloric response represents a promising and ecofriendly alternative to current…
Hybrid or organic plastic crystals have the potential as lead-free alternatives to conventional inorganic ferroelectrics. These materials are gaining attention for their multiaxial ferroelectricity, above-room-temperature Curie…
Materials tuned to the neighbourhood of a zero temperature phase transition often show the emergence of novel quantum phenomena. Much of the effort to study these new effects, like the breakdown of the conventional Fermi-liquid theory of…
The magnetic properties of a material are determined by a subtle balance between the various interactions at play, a fact that makes the design of new magnets a daunting task. High-throughput electronic structure theory may help to explore…