Related papers: High-throughput search for magnetic topological ma…
Two-dimensional topological materials (TMs) have a variety of properties that make them attractive for applications including spintronics and quantum computation. However, there are only a few such experimentally known materials. To help…
We present a novel methodology to identify topologically non-trivial materials based on band inversion induced by spin-orbit coupling (SOC) effect. Specifically, we compare the density functional theory (DFT) based wavefunctions with and…
The discoveries of intrinsically magnetic topological materials, including semimetals with a large anomalous Hall effect and axion insulators, have directed fundamental research in solid-state materials. Topological quantum chemistry has…
We conducted a high-throughput search for topological magnetic materials on 522 new, experimentally reported commensurate magnetic structures from MAGNDATA, doubling the number of available materials on the Topological Magnetic Materials…
Topological magnons give rise to possibilities for engineering novel spintronics devices with critical applications in quantum information and computation, due to its symmetry-protected robustness and low dissipation. However, to make…
A dataset of 35,608 materials with their topological properties is constructed by combining the density functional theory (DFT) results of Materiae and the Topological Materials Database. Thanks to this, machine-learning approaches are…
The discovery of intrinsic magnetic topological order in $\rm MnBi_2Te_4$ has invigorated the search for materials with coexisting magnetic and topological phases. These multi-order quantum materials are expected to exhibit new topological…
Searching ferromagnetic semiconductor materials with electrically controllable spin polarization is a long-term challenge for spintronics. Bipolar magnetic semiconductors (BMS), with valence and conduction band edges fully spin-polarized in…
Altermagnets (AM) are a novel class of magnetic materials with zero net magnetization but broken time-reversal symmetry and spin-split bands exceeding the spin-orbit coupling scale, offering unique control of individual spin-channel and…
Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoelectric and dielectric properties of inorganic materials by…
One of the main goals and challenges of materials discovery is to find the best candidates for each interest property or application. Machine learning rises in this context to efficiently optimize this search, exploring the immense…
A machine learning-accelerated high-throughput (HTP) workflow for the discovery of magnetic materials is presented. As a test case, we screened quaternary and all-$d$ Heusler compounds for stable compounds with large magnetocrystalline…
Topological materials with unconventional electronic properties have been investigated intensively for both fundamental and practical interests. Thousands of topological materials have been identified by symmetry-based analysis and ab…
Important phenomena such as magnetostriction, magnetocaloric, and magnetoelectric effects arise from, or could be enhanced by, the coupling of magnetic and structural degrees of freedom. The coupling of spin and lattice also influence…
The recent observation of ferromagnetic order in two-dimensional (2D) materials has initiated a booming interest in the subject of 2D magnetism. In contrast to bulk materials, 2D materials can only exhibit magnetic order in the presence of…
Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…
New ideas for low-mass dark matter direct detection suggest that narrow band gap materials, such as Dirac semiconductors, are sensitive to the absorption of meV dark matter or the scattering of keV dark matter. Here we propose spin-orbit…
Altermagnetism represents a recently established class of collinear magnetism that combines zero net magnetization with momentum-dependent spin polarization, enabled by symmetry constraints rather than spin-orbit coupling. This distinctive…
Topological materials (TMs) showcase intriguing physical properties defying expectations based on conventional materials, and hold promise for the development of devices with new functionalities. While several theoretically proposed TMs…
In this work, we first perform a systematic search for high-efficiency three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport techniques with density functional theory (DFT)…