相关论文: Discovering Ferroelectric Plastic (Ionic) Crystals…

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…

We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…

Polar metals, commonly defined by the coexistence of polar crystal structure and metallicity, are thought to be scarce because the long-range electrostatic fields favoring the polar structure are expected to be fully screened by the…

We have used single crystal X-ray diffraction methods to establish the crystal structures of a compound in the Pd-Mn-Si system and in the Pd-Mn-Ge system. The title compounds have structures related to the Fe$_2$P structure type and are…

Methylammonium lead iodide, as related organometal halide perovskites, emerged recently as a particularly attractive material for photovoltaic applications. The origin of its appealing properties is sometimes assigned to its potential…

Two-dimensional (2D) ferromagnetic and ferroelectric materials attract unprecedented attention due to the spontaneous-symmetry-breaking induced novel properties and multifarious potential applications. Here we systematically investigate a…

Periodic material or crystal property prediction using machine learning has grown popular in recent years as it provides a computationally efficient replacement for classical simulation methods. A crucial first step for any of these…

The possibility that metals may support ferroelectricity is an open issue. Anderson and Blount showed that certain martensitic transitions involve inversion symmetry breaking and the formal existence of a polar axis, so 'metallic…

Thermoelectric devices can directly convert waste heat into electricity, which makes them an important clean energy technology. The underlying materials performance can be evaluated by the dimensionless figure of merit ZT. Metal halides are…

Diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate, [PF$_6$][P$_{1,2,2,4}$], is an organic ionic plastic crystal with potential uses as a solid electrolyte in storage and light harvesting devices. In this work we present a molecular…

The question of whether one can systematically identify (previously unknown) ferroelectric phases of a given material is addressed, taking hafnia (HfO$_2$) as an example. Low free energy phases at various pressures and temperatures are…

The discovery of novel substrate materials has been dominated by trial and error, opening the opportunity for a systematic search. To identify stable crystal surfaces, we generate bonding networks for materials from the Materials Project…

In conventional ferroelectrics the electric dipoles are generated by off-center displacements of ions. In recent years, a new type of so-called electronic ferroelectrics has attracted great attention, where the polarization is driven by…

High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…

Crystal structures can be viewed as assemblies of space-filling polyhedra, which play a critical role in determining material properties such as ionic conductivity and dielectric constant. However, most conventional crystal structure…

Materials that exhibit high nonlinear optical (NLO) susceptibilities are considered as promising candidates for a wide range of photonic and electronic applications. Here we argue that the ferroelectric nematic (NF) materials have…

An atomistic approach is used to investigate finite-temperature properties of ferroelectric nanodots that are embedded in a polarizable medium. Different phases are predicted, depending on the ferroelectric strengths of the material…

High-temperature electronic materials are in constant demand as the required operational range for various industries increases. Here we design $(A,A^\prime)B_2$O$_6$ perovskite oxides with [111] ``rock salt" $A$-site cation order and…

Using molecular dynamics simulation, we study dipolar glass in crystals composed of slightly spheroidal, polar particles and spherical, apolar impurities between metal walls. We present physical pictures of ferroelectric glass, which have…

Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational…