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Ferroelectrics are essential in low-dimensional memory devices for multi-bit storage and high-density integration. A polar structure is a necessary premise for ferroelectricity, mainly existing in compounds. However, it is usually rare in…
Electrides are exotic compounds in which excess electrons occupy interstitial regions of the crystal lattice and serve as anions, exhibiting exceptional properties such as low work function, high electron mobility, and strong catalytic…
The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental…
Freestanding slender fluid filaments of room temperature ferroelectric nematic liquid crystals are described. They are stabilized either by internal electric fields of bound charges formed due to polarization splay, or by external voltage…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…
Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a longstanding goal in condensed matter physics and materials science. Recently, the transition metal chalchogenides including selenium…
Creating magnetic semiconductors that work at warm circumstance is still a great challenge in the physical sciences. Here, we report the discovery of ferromagnetism in the metal-free perylene diimide semiconductor, whose Curie temperature…
Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…
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…
Proximity ferroelectricity is a novel paradigm for inducing ferroelectricity in a non-ferroelectric polar material such as AlN or ZnO that are typically unswitchable with an external field below their dielectric breakdown field. When placed…
The macroscopic dielectric permittivity of dielectric crystals is related to the microscopic atomic polarizability of constituent atoms by the known Clausius-Mossotti relation obtained in the middle of 19th century. We derive a similar…
Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are increasingly tabulated in open databases. The OPTIMADE API is a…
To accelerate development of innovative materials, their modelings and predictions with useful functionalities are of vital importance. Here, based on a recently developed crystal structure prediction method, we find a new family of stable…
Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals that enumerates binary and ternary compositions up to a…
The first switchable electric polarization in metals was recently discovered in bilayer and trilayer WTe2. Strangely, despite the tininess of the ordered polarization, the ferroelectricity survives up to 350 K, rendering the mechanism of…
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…
Ferroelectricity can exist in elemental phases as a result of charge transfers between atoms occupying inequivalent Wyckoff positions. We investigate the emergence of ferroelectricity in two-dimensional elemental materials with buckled…
Ferroelectricity, a hallmark of spontaneous inversion-symmetry breaking, has been a central concept in condensed matter physics and functional materials research, yet recent discoveries are revealing that switchable polarization can emerge…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
In the realm of modern materials science and advanced electronics, ferroelectric materials have emerged as a subject of great intrigue and significance, chiefly due to their remarkable property of reversible spontaneous polarization. This…