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Transition metal dichalcogenides (TMDs) are interesting for understanding fundamental physics of two-dimensional materials (2D) as well as for many emerging technologies, including spin electronics. Here, we report the discovery of…
Modification of physical properties of materials and design of materials with on-demand characteristics is at the heart of modern technology. Rare application relies on pure materials--most devices and technologies require careful design of…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
Considering the growing interest in magnetic materials for unconventional computing, data storage, and sensor applications, there is active research not only on material synthesis but also characterisation of their properties. In addition…
We introduce scalable machine learning models to accurately predict two key quantum transport properties, the transmission coefficient T(E) and average local density of states (Average-LDOS) in two-dimensional (2D) hexagonal materials with…
The advent of computational statistical disciplines, such as machine learning, is leading to a paradigm shift in the way we conceive the design of new compounds. Today computational science does not only provide a sound understanding of…
Driven by applications in information technology, the search for new materials with stable, long-range magnetic ordering continues. Metalorganic magnets, involving the coordination of metal atoms with specific organic ligands, are a focus…
Recently supervised machine learning has been ascending in providing new predictive approaches for chemical, biological and materials sciences applications. In this Perspective we focus on the interplay of machine learning algorithm with…
Certain two-dimensional (2D) materials exhibit intriguing properties such as valley polarization, ferroelectricity, superconductivity and charge-density waves. Many of these materials can be manually assembled into atomic-scale multilayer…
Magnetic ordering, as one of the most important characteristics in magnetic materials, could have significant influence on the band structure, spin dependent transport, and other important properties of materials. Its measurement,…
The discovery of two-dimensional (2D) magnetism within atomically thin structures derived from layered crystals has opened up a new realm for exploring magnetic heterostructures. This emerging field provides a foundational platform for…
The unique optical and electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) make them promising materials for applications in (opto-)electronics, catalysis and more. Specifically, alloys of 2D TMDs have broad…
Technologies that function at room temperature often require magnets with a high Curie temperature, $T_\mathrm{C}$, and can be improved with better materials. Discovering magnetic materials with a substantial $T_\mathrm{C}$ is challenging…
Deep learning models are widely used for the data-driven design of materials based on atomic force microscopy (AFM) and other scanning probe microscopy. These tools enhance efficiency in inverse design and characterization of materials.…
An unconventional magnet may be mapped onto a simple ferromagnet by the existence of a high-symmetry point. Knowledge of conventional ferromagnetic systems may then be carried over to provide insight into more complex orders. Here we…
Machine learning is applied to a large number of modern devices that are essential in building energy efficient smart society. Audio and face recognition are among the most well-known technologies that make use of such artificial…
We investigate the existence of linear magnetism in the metal organic framework materials MOF-74-Fe, MOF-74-Co, and MOF-74-Ni, using first-principles density functional theory. MOF-74 displays regular quasi-linear chains of open-shell…
Spontaneous magnetic order is a routine instance in three-dimensional (3D) materials but for a long time, it remained elusive in the 2D world. Recently, the first examples of (stand-alone) 2D van der Waals (vdW) crystals with magnetic…
Our experimental (neutron diffraction, M\"ossbauer spectroscopy, magnetic susceptibility, specific heat) and numerical studies on the evolution of short- and long-range magnetic order in $\gamma_{\rm II}$-Li\(_2\)FeSiO\(_4\) suggest a…
We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Our…