相关论文: High-throughput first principles search for new fe…
Hafnia ferroelectrics combine technological promise and unprecedented behaviors. Their peculiarity stems from the many active extrinsic mechanisms that contribute to their properties and from a continuously growing number of novel intrinsic…
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…
High-throughput computational and experimental design of materials aided by machine learning have become an increasingly important field in material science. This area of research has emerged in leaps and bounds in the thermal sciences, in…
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…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
We search for novel two-dimensional materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered…
The machine learning based approaches efficiently solve the goal of searching the best materials candidate for the targeted properties. The search for topological materials using traditional first-principles and symmetry-based methods often…
We perform high-throughput first-principles computations to search the high Curie temperature ($T_{\rm C}$) two-dimensional ferromagnetic (2DFM) materials. We identify 79 2DFM materials and calculate their $T_{\rm C}$, in which Co$_2$F$_2$…
Superconducting materials find applications in a rapidly growing number of technological areas, and searching for novel superconductors continues to be a major scientific task. However, the steady increase in the complexity of candidate…
Half-metallic ferromagnetism (HMFM) occurs rarely in materials and yet offers great potential for spintronic devices. Recent experiments suggest a class of compounds with the `ThCr$_{2}$Si$_{2}$' (122) structure -- isostructural and…
The combination of metallicity and ferroelectricity breaks traditional boundaries, paving new avenues for innovative electronic materials and devices. This breakthrough is particularly notable, as metallicity and ferroelectricity have…
The experimental search for new thermoelectric materials remains largely confined to a limited set of successful chemical and structural families, such as chalcogenides, skutterudites, and Zintl phases. In principle, computational tools…
Materials design based on density functional theory (DFT) calculations is an emergent field of great potential to accelerate the development and employment of novel materials. Magnetic materials play an essential role in green energy…
Organic ferroelectric materials are in demand in the growing field of environmentally friendly, lightweight electronics. Donor-Acceptor charge transfer crystals have been recently proposed as a new class of organic ferroelectrics, which may…
High-k dielectric materials are important as gate oxides in microelectronics and as potential dielectrics for capacitors. In order to enable computational discovery of novel high-k dielectric materials, we propose a fitness model (energy…
Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the…
The possibility of reconciliation between seemingly mutually exclusive properties in one system can not only lead to theoretical breakthroughs but also potential novel applications. The research on the coexistence of two purportedly…
Ferroelectric materials exhibit a switchable, spontaneous polarization at the unit cell level--an attractive property utilized in many emerging technologies including, among others, high-density memory storage, low-power transistors, and…
Combining ferroelectricity with other properties such as visible light absorption or long-range magnetic order requires the discovery of new families of ferroelectric materials. Here, through the analysis of a high-throughput database of…
In organic proton-transfer ferroelectrics (OPTFe), molecules are linked together in a hydrogen-bonded network and proton transfer (PT) between molecules is the dominant mechanism of ferroelectric switching. Their fast switching frequencies…