相关论文: High-throughput search for magnetic topological ma…
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…
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…
The development of spintronic devices demands the existence of materials with some kind of spin splitting (SS). In this Data Descriptor, we build a database of ab initio calculated SS in 2D materials. More than that, we propose a workflow…
Nodal semimetals, materials systems with nodal-point or -line Fermi surfaces, are much sought after for their novel transport and topological properties. Identification of experimental materials candidates, however, has mainly relied on…
Topologically protected magnon surface states are highly desirable as an ideal platform to engineer low-dissipation spintronics devices. However, theoretical prediction of topological magnons in strongly correlated materials proves to be…
High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over…
Magnetic topological insulators (MTIs) are narrow gap semiconductor materials that combine non-trivial band topology and magnetic order. Unlike their nonmagnetic counterparts, MTIs may have some of the surfaces gapped due to breaking the…
Magnetic insulators are promising materials for the development of energy-efficient spintronics. Unlike metallic counterparts, the magnetic insulators are characterized by imaginary part of the interfacial spin mixing conductance as well in…
We have performed a computational screening of topological two-dimensional (2D) materials from the Computational 2D Materials Database (C2DB) employing density functional theory. A full \textit{ab initio} scheme for calculating hybrid…
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…
The propensity of some materials and multilayers to have a magnetic field dependent resistance, called magnetoresistance, has found commercial applications such as giant magnetoresistance harddisk read heads. But magnetoresistance can also…
Finding new two-dimensional (2D) materials with novel quantum properties is highly desirable for technological innovations. In this work, we studied a series of metal-organic frameworks (MOFs) with different metal cores and discovered…
The Technical Committee of the IEEE Magnetics Society has selected 7 research topics to develop their roadmaps, where major developments should be listed alongside expected timelines; (i) hard disk drives, (ii) magnetic random access…
We introduce the first systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D) materials, calculated using the Tersoff-Hamann method. It currently contains…
The scarcity of predicted magnetic topological materials (MTMs) by magnetic space group (MSG) hinders further exploration towards realistic device applications. Here, we propose a new scheme combining spin space groups (SSGs)--approximate…
Swift discovery of spin-crossover materials for their potential application in quantum information devices requires techniques which enable efficient identification of suitably bistable candidates. To this end, we screened the Cambridge…
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…
Materials with spin-orbit coupling are of great interest for various spintronics applications due to the efficient electrical generation and detection of spin-polarized electrons. Over the past decade, many materials have been studied,…
The manipulation of magnetic properties using either electrical currents or gate bias is the key of future high-impact nanospintronics applications such as spin-valve read heads, non-volatile logic, and random-access memories. The current…
The classification of topological materials is revisited using advanced computational workflows that integrate hybrid density functional theory calculations with exact Hartree-Fock exchange. Unlike previous studies, our workflow optimizes…