Related papers: Magnetic Structures Database from Symmetry-aided H…
The reliable identification of magnetic ground states remains a major challenge in high-throughput materials databases, where density functional theory (DFT) workflows often converge to ferromagnetic (FM) solutions. Here, we partially…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…
The potential to utilize metal-organic frameworks as a replacement for rare earth materials as well as in technological applications has prompted increased interested in this material class. The simulation of organic materials, including…
Magnetic order is a fundamental property of materials, governing collective behavior and enabling a broad range of functionalities. Yet magnetic structure remains difficult to determine: experiments are costly and specialized, while…
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…
Accurately predicting magnetic behavior across diverse materials systems remains a longstanding challenge due to the complex interplay of structural and electronic factors and is pivotal for the accelerated discovery and design of…
Magnetic materials are crucial components of many technologies that could drive the ecological transition, including electric motors, wind turbine generators and magnetic refrigeration systems. Discovering materials with large magnetic…
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…
We have searched nearly 40,000 inorganic solids in the Inorganic Crystal Structural Database to identify compounds containing a transition metal or rare earth kagom\'e sublattice, a geometrically magnetically frustrated lattice, ultimately…
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…
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…
Magnetic topological insulators and semi-metals have a variety of properties that make them attractive for applications including spintronics and quantum computation, but very few high-quality candidate materials are known. In this work, we…
A comprehensive database of magnetic materials is valuable for researching the properties of magnetic materials and discovering new ones. This article introduces a novel workflow that leverages large language models for extracting key…
We propose a framework for generating magnetic structures, inspired by the concept of oriented spin space groups (SSGs): magnetic structures are first generated as totally symmetric representations of an SSG and are then rotated such that…
Given the scarcity of experimentally confirmed magnetic structures, the reliable prediction of magnetic ground states is crucial; however, it remains a long-sought challenge because of the complex magnetic potential energy landscape. Here,…
We develop a high-throughput computational scheme based on cluster multipole theory to identify new functional antiferromagnets. This approach is applied to 228 magnetic compounds listed in the AtomWork-Adv database, known for their…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
We present an application of a high-throughput search of new rare-earth free permanent magnets focusing on 3d-5d transition metal compounds. The search involved a part of the ICSD database (international crystallographic structural…
The cluster multipole (CMP) expansion for magnetic structures provides a scheme to systematically generate candidate magnetic structures specifically including noncollinear magnetic configurations adapted to the crystal symmetry of a given…
Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global minimum is challenging, and heuristic methods are not always…