相关论文: Machine Learning Study of the Magnetic Ordering in…
Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…
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…
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 report that special care is needed when longitudinal magnetic susceptibility is computed in a magnetically ordered phase, especially in metals. We demonstrate this by studying static susceptibility in both a ferromagnetic and an…
Within the framework of the $s$-$d(f)$ exchange model in the mean-field approximation for square, simple cubic, body-centered and face-centered cubic lattices, the formation of a ferromagnetic, spiral, and commensurate antiferromagnetic…
Regression machine learning is widely applied to predict various materials. However, insufficient materials data usually leads to a poor performance. Here, we develop a new voting data-driven method that could generally improve the…
The last decade has seen intense research in materials with reduced dimensionality. The low dimensionality leads to interesting electronic behavior due to electronic confinement and reduced screening. The investigations have to a large…
Combining material informatics and high-throughput electronic structure calculations offers the possibility of a rapid characterization of complex magnetic materials. Here we demonstrate that datasets of electronic properties calculated at…
The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…
Magnetism in two-dimensional materials is not only of fundamental scientific interest but also a promising candidate for numerous applications. However, studies so far, especially the experimental ones, have been mostly limited to the…
Two-dimensional (2D) magnetism in atomically thin van der Waals (vdW) monolayers and heterostructures has attracted significant attention due to its promising potential for next-generation spintronic and quantum technologies. A key factor…
Two dimensional (2D) magnets have emerged as a compelling platform for spin based nanoelectronics, enabling atomic scale control of magnetic order, interfaces, quantum geometry, and symmetry. Here, we highlight recent advances in 2D…
Artificial intelligence has shown remarkable success in materials discovery and property prediction, particularly for crystalline and polymer systems where material properties and structures are dominated by discrete graph representations.…
We applied the decision trees (random forest) machine-learning technique for the large experimental materials dataset PAULING FILE, compiled from the world's peer-reviewed literature. The training and validation data were extracted from the…
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…
In this study, we employ Graph Neural Networks (GNNs) to accelerate the discovery of novel 2D magnetic materials which have transformative potential in spintronics applications. Using data from the Materials Project database and the…
Inorganic crystal materials have broad application potential due to excellent physical and chemical properties, with elastic properties (shear modulus, bulk modulus) crucial for predicting materials' electrical conductivity, thermal…
Electrically tuning long-range magnetic orders has been realized in two-dimensional (2D) semiconductors via electrostatic doping. On the other hand, the observations are highly diverse: the transition can be realized by either electrons or…
The detection of phase transitions is a fundamental challenge in condensed matter physics, traditionally addressed through analytical methods and direct numerical simulations. In recent years, machine learning techniques have emerged as…
We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for multicomponent systems. These new descriptors allow…