相关论文: Symmetry-guided data-driven discovery of native qu…

Research in two-dimensional (2D) materials has experienced rapid growth in the past few years. In particular, various layered compounds exhibiting quantum phenomena, such as superconductivity and magnetism, have been isolated in atomically…

Point defects give rise to sharp modifications in the structures and electronic properties of two-dimensional metals, offering an atomic-level platform for fundamental studies and potential applications. In this work, we investigate…

Magnetic materials have been applied in a large variety of technologies, from data storage to quantum devices. The development of 2D materials has opened new arenas for magnetic compounds, even when classical theories discourage their…

We analyze the occurrence of in-plane anisotropy in the electronic, magnetic, elastic and transport properties of more than one thousand 2D materials from the C2DB database. We identify hundreds of anisotropic materials and classify them…

Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…

Nickel ditelluride (NiTe2), a new discovered type-II Dirac semimetal whose Dirac node lies close to its Fermi level, is expected to exhibit exotic phenomena including Lifshitz transition and superconductivity. As we know, defects are…

Two-dimensional (2D) materials have attracted considerable attention due to their unique physicochemical properties and significant potential in energy-related applications. Polymeric carbon nitrides (PCNs) with 2D stacked architecture show…

Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and…

Dual-energy computed tomography (DECT) enables material-specific imaging through acquisitions at two different X-ray energy spectra. Material decomposition from DECT data is an ill-posed inverse problem that is highly sensitive to noise…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

Metamaterials, artificially structured electromagnetic (EM) materials, have enabled the realization of many unconventional electromagnetic properties not found in nature, such as negative refractive index, magnetic response, invisibility…

Physics-constrained data-driven computing is an emerging computational paradigm that allows simulation of complex materials directly based on material database and bypass the classical constitutive model construction. However, it remains…

Spin defects in atomically thin two-dimensional (2D) materials such as hexagonal boron nitride (hBN) attract significant attention for their potential quantum applications. The layered host materials not only facilitate seamless integration…

Geometric frustration is a widespread phenomenon in physics, materials science, and biology, occurring when the geometry of a system prevents local interactions from being all accommodated. The resulting manifold of nearly degenerate…

2D materials find promising applications in next-generation devices, however, large-scale, low-defect, and reproducible synthesis of 2D materials remains a challenging task. To assist in the selection of suitable substrates for the…

Informatics-driven approaches, such as machine learning and sequential experimental design, have shown the potential to drastically impact next-generation materials discovery and design. In this perspective, we present a few guiding…

Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation and analysis of point defects is therefore crucial for…

The diverse quantization phenomena in 2D condensed-matter systems, being due to a uniform perpendicular magnetic field and the geometry-created lattice symmetries, are the focuses of this book. They cover the diversified magneto-electronic…

Data-driven design of mechanical metamaterials is an increasingly popular method to combat costly physical simulations and immense, often intractable, geometrical design spaces. Using a precomputed dataset of unit cells, a multiscale…

Emerging classical and quantum device concepts demand precise spatial control over the optoelectronic properties of two-dimensional (2D) materials, but deterministic engineering via local multiaxial strain distributions remains challenging.…