相关论文: Dielectric Tensor Prediction for Inorganic Materia…

Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…

All-dielectric metamaterials consisting of high-dielectric inclusions in a low-dielectric matrix are considered as a low-loss alternative to resonant metal-based metamaterials. In this contribution we investigate the applicability of the…

We propose the use of several unconventional materials as detectors for dark matter with mass beneath the MeV scale. These include the transition-metal dichalcogenide TiSe$_2$ hosting a low-energy plasmon in the charge-density-wave phase,…

Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…

Recent advances in the synthesis of polar molecular materials have produced practical alternatives to ferroelectric ceramics, opening up exciting new avenues for their incorporation into modern electronic devices. However, in order to…

Two-dimensional (2D) materials have become a fertile playground for the exploration and manipulation of novel collective electronic states. Recent experiments have unveiled a variety of robust 2D orders in highly-crystalline materials…

Machine learning of scalar molecular properties such as potential energy has enabled widespread applications. However, there are relatively few machine learning models targeting directional properties, including permanent and transition…

Accelerating the experimental cycle for new materials development is vital for addressing the grand energy challenges of the 21st century. We fabricate and characterize 75 unique halide perovskite-inspired solution-based thin-film materials…

The information content of crystalline materials becomes astronomical when collective electronic behavior and their fluctuations are taken into account. In the past decade, improvements in source brightness and detector technology at modern…

Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…

The high-throughput screening of periodic inorganic solids using machine learning methods requires atomic positions to encode structural and compositional details into appropriate material descriptors. These atomic positions are not…

We propose a novel type of bi-anisotropic hybrid metal-dielectric structure comprising dielectric and metallic cylindrical wedges wherein the composite meta-cylinder enables advanced control of electric, magnetic and magnetoelectric…

Prediction of properties from composition is a fundamental goal of materials science and can greatly accelerate development of functional materials. It is particularly relevant for ferroelectric perovskite solid solutions where…

The discovery of two-dimensional (2D) van der Waals (vdW) materials often provides interesting playgrounds to explore novel phenomena. One of the missing components in 2D vdW materials is the intrinsic heavy-fermion systems, which can…

Four-dimensional scanning transmission electron microscopy (4D-STEM) provides rich, atomic-scale insights into materials structures. However, extracting specific physical properties - such as polarization directions essential for…

Machine learning in atomistic materials science has grown to become a powerful tool, with most approaches focusing on atomic arrangements, typically decomposed into local atomic environments. This approach, while well-suited for…

Composition-temperature phase diagrams are crucial for designing ferroelectric materials, however predicting them accurately remains challenging due to limited phase transformation data and the constraints of conventional methods. Here, we…

We introduce an open-source, fully atomistic second-principles interatomic potential for lead titanate (PbTiO3), a benchmark ferroelectric material known for its strong polarization and hightemperature phase transitions. While density…

For layered materials, the interlayer stacking is a critical degree of freedom tuning electronic properties, while its microscopic characterization faces great challenges. The transition-metal dichalcogenide 1T-TaS$_2$ represents a novel…

Discovering new thermoelectric (TE) materials is an eternal goal in the TE field. Excellent TE materials have ranged from 3D stacked to 2D stacked bulk. However, the 1D stacked receives little attention due to the scarcity in quantity. In…