相关论文: A high-throughput and data-mining approach to pred…
An integrated data-driven approach combined with a high-throughput framework based on first-principles calculations was used to discover novel rare-earth-free permanent magnets, focusing on binary alloys. Compounds were screened…
This paper describes the open Novamag database that has been developed for the design of novel Rare-Earth free/lean permanent magnets. The database software technologies, its friendly graphical user interface, advanced search tools and…
Based on high-throughput density functional theory calculations, we have found 49 ferromag-netic cases in FexN1-x (0<x<1) compounds, focusing especially on permanent magnet and giant magnetocaloric effect applications. It is found that 15…
A new class of rare-earth-free permanent magnets is proposed. The parent compound of this class is Co$_3$Mn$_2$Ge, and its discovery is the result of first principles theory combined with experimental synthesis and characterisation. The…
We employ a combination of machine learning and first-principles calculations to predict magnetic properties of rare-earth lean magnets. For this purpose, based on training set constructed out of experimental data, the machine is trained to…
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…
Discovery of intrinsic two-dimensional (2D) magnetic materials is crucial for understanding the fundamentals of 2D magnetism and realizing next-generation magnetoelectronic and magneto-optical devices. Although significant efforts have been…
Multiscale simulation is a key research tool for the quest for new permanent magnets. Starting with first principles methods, a sequence of simulation methods can be applied to calculate the maximum possible coercive field and expected…
We report muon spin rotation ($\mu$SR) and neutron diffraction on the rare-earth based magnets (Mo$_{2/3}$RE$_{1/3}$)$_2$AlC, also predicted as parent materials for 2D derivatives, where RE = Nd, Gd (only ($\mu$SR), Tb, Dy, Ho and Er. By…
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…
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…
New hard magnetic materials with zero or low rare earth content are in demand due to the high prices of the rare earth metals. Among the candidates for such materials, we consider MnB, FeB and their alloys, because previous experiments…
A classical spin model derived ab initio for rare-earth-based permanent magnet compounds is presented. Our target compound, NdFe$_{12}$N, is a material that goes beyond today's champion magnet compound Nd$_{2}$Fe$_{14}$B in its intrinsic…
Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…
Heusler alloys have attracted interest in various fields of functional materials since their properties can quite easily be tuned by composition. Here, we have investigated the relatively new class of all-3d Heusler alloys in view of its…
We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to identify candidate materials. In the first strategy, we start…
The development of permanent magnets containing less or no rare-earth elements is linked to profound knowledge of the coercivity mechanism. Prerequisites for a promising permanent magnet material are a high spontaneous magnetization and a…
Magnetic structures, which play a central role in determining their physical properties, are known for only very limited compounds. Traditional theoretical approaches to predicting magnetic structures predominantly rely on first-principles…
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…
Novel technologies and new materials are in high demand for future energy-efficient electronic devices to overcome the fundamental limitations of miniaturization of current silicon-based devices. Two-dimensional (2D) materials show…