Related papers: Data Mining for Terahertz Generation Crystals
Terahertz (THz) waves have been significantly developed in the last fifteen years because of their great potential for applications in industrial and scientific communities1,2. The unique properties of THz waves as transparency for numerous…
Data-driven methodologies hold the promise of revolutionizing inorganic materials discovery, but they often face challenges due to discrepancies between theoretical predictions and experimental validation. In this work, we present an…
Efficient algorithms to generate candidate crystal structures with good stability properties can play a key role in data-driven materials discovery. Here we show that a crystal diffusion variational autoencoder (CDVAE) is capable of…
The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
An optically high-quality single crystal of sodium mesitylene sulfonate crystal was successfully grown by a slow evaporation method using methanol as solvent at room temperature. Single-crystal XRD has characterized the material and belongs…
Generative models trained on public databases of protein structures, most of which have been determined by X-ray crystallography, now provide powerful priors for structure prediction. However, they are not readily conditioned on the…
The terahertz spectral regime, ranging from about 0.1 to 15 THz, is one of the least explored yet most technologically transformative spectral regions. One current challenge is to develop efficient and compact terahertz emitters/detectors…
Terahertz spectroscopy allows for identifying different isomers of materials, for drug discrimination as well as for detecting hazardous substances. As many dielectric materials used for packaging are transparent in the terahertz spectral…
Polarization is one of the basic properties of electromagnetic waves conveying valuable information in signal transmission and sensitive measurements. Conventional methods for advanced polarization control impose demanding requirements on…
The ability to understand the atomistic mechanisms that occur in the solid phase transition is of crucial importance in materials research. To investigate the displacive phase transition at the atomic scale, we have implemented a numerical…
Light-matter interactions are of fundamental scientific and technological interest. Ultrafast electron microscopy and diffraction with combined femtosecond-nanometer resolution elucidate the laser-induced dynamics in structurally…
Terahertz electromagnetic radiation is extremely useful for numerous applications such as imaging and spectroscopy. Therefore, it is highly desirable to have an efficient table-top emitter covering the 1-to-30-THz window whilst being driven…
Generative machine learning models can use data generated by scientific modeling to create large quantities of novel material structures. Here, we assess how one state-of-the-art generative model, the physics-guided crystal generation model…
We demonstrate theoretically that ultrafast heating of metal nanoparticles by the laser pulse should lead to the generation of coherent terahertz (THz) radiation during the heat redistribution process. It is shown that after the femtosecond…
Crystal structure prediction (CSP) stands as a powerful tool in materials science, driving the discovery and design of innovative materials. However, existing CSP methods heavily rely on formation enthalpies derived from density functional…
Improving charge carrier mobilities in organic semiconductors is a challenging task that has hitherto primarily been tackled by empirical structural tuning of promising core compounds. Knowledge-based methods can greatly accelerate such…
We develop a materials descriptor based on the electronic density of states and investigate the similarity of materials based on it. As an application example, we study the Computational 2D Materials Database that hosts thousands of…
We report on extensive experimental investigation of novel barium chalcogenides (BaGa4Se7, BaGa2GeSe6 and BaGa2GeS6) for generation of a strong narrowband terahertz (THz) radiation. The Ba-containing compounds demonstrate the large bandgap…
We demonstrate a new method to detect ferroelectric domains in inside and surface regions of organic ferroelectrics by mapping out two orthogonally polarized terahertz waves radiated from the crystal upon the irradiation of near-infrared…