相关论文: Identification of novel organic ferroelectrics: A …
Metal-organic frameworks comprehend a wide class of hybrid organic-inorganic materials with general structure A$_m$BX$_n$, with $A$ and $X$ being organic molecules and B a metal cation. This often results in enhanced structural flexibility…
General microscopic mechanism of ferroelectric ordering in chiral smectic C* liquid crystals is considered. It is shown that if the mesogenic molecules have a sufficiently low symmetry, the spontaneous polarization is proportional to one of…
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…
Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…
Topological materials present unconventional electronic properties that make them attractive for both basic science and next-generation technological applications. The majority of currently known topological materials have been discovered…
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…
Scanning transmission electron microscopy (STEM) is now the primary tool for exploring functional materials on the atomic level. Often, features of interest are highly localized in specific regions in the material, such as ferroelectric…
Machine learning-based compact models provide a rapid and efficient approach for estimating device behavior across multiple input parameter variations. In this study, we introduce two reverse-design algorithms that utilize these compact…
As an essential attribute of organic compounds, polarity has a profound influence on many molecular properties such as solubility and phase transition temperature. Thin layer chromatography (TLC) represents a commonly used technique for…
In this work we conduct a numerical search of non-trivial mechanisms, leading to new tendencies towards long-range ferromagnetic ordering in two-dimensional materials. For this purpose we employ an original variant of pairwise infinitesimal…
The Machine Recognition of Crystallization Outcomes (MARCO) initiative has assembled roughly half a million annotated images of macromolecular crystallization experiments from various sources and setups. Here, state-of-the-art machine…
Layered materials with non-centrosymmetric stacking order are attracting increasing interest due to the presence of ferroelectric polarization, which is dictated by weak interlayer hybridization of atomic orbitals. Here, we use density…
Machine Learning algorithms are good tools for both classification and prediction purposes. These algorithms can further be used for scientific discoveries from the enormous data being collected in our era. We present ways of discovering…
The technological exploitation of ferroelectricity in CMOS electron devices offers new design opportunities, but also significant challenges from an integration, optimization and modelling perspective. We here revisit the working principle…
As computers get faster, researchers -- not hardware or algorithms -- become the bottleneck in scientific discovery. Computational study of colloidal self-assembly is one area that is keenly affected: even after computers generate massive…
The properties of soft electronic materials depend on the coupling of electronic and conformational degrees of freedom over a wide range of spatiotemporal scales. Description of such properties requires multiscale approaches capable of, at…
A key challenge in the development of materials for the next generation of solar cells, sensors and transistors is linking macroscopic device performance to underlying microscopic properties. For years, fabrication of devices has been…
A ferroelectric is a material with a polar structure whose polarity can be reversed by applying an electric field. In metals, the itinerant electrons tend to screen electrostatic forces between ions, helping to explain why polar metals are…
Raman spectroscopy is an important characterization tool with diverse applications in many areas of research. We propose a machine learning method for predicting polarizabilities with the goal of providing Raman spectra from molecular…
Traditional materials discovery approaches - relying primarily on laborious experiments - have controlled the pace of technology. Instead, computational approaches offer an accelerated path: high-throughput exploration and characterization…