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2D magnets have emerged as a class of materials highly promising for studies of quantum phenomena and applications in ultra-compact spintronics. Current research aims at design of 2D magnets with particular functional properties. A…
Two-dimensional materials and their heterostructures have opened up new possibilities for magnetism at the nanoscale. In this study, we utilize first-principles simulations to investigate the structural, electronic, and magnetic properties…
Cylindrical magnetic nanowires with large transversal magnetocrystalline anisotropy have been shown to sustain non-trivial magnetic configurations resulting from the interplay of spatial confinement, exchange, and anisotropies. Exploiting…
Two-dimensional multiferroic materials are highly sought after due to their huge potential for applications in nanoelectronic and spintronic devices. Here, we predict, based on first-principle calculations, a single phase {\it triferroic}…
Two-dimensional (2D) ferromagnetic materials with high Curie temperature ($T_{\rm c}$) and large magnetic anisotropy energy (MAE) are critical for nanoscale spintronics but remain rare. We propose, via first-principles calculations, that…
Two-dimensional (2D) magnetic transition metal compounds with atomic thickness exhibit intriguing physics in fundamental research and great potential for device applications. Understanding the correlations between their macrosopic magnetic…
Inspired by recent advancements in the field of single-atom magnets, particularly those involving rare-earth (RE) elements, we present a theoretical exploration employing DFT+$U$ calculations to investigate the magnetic properties of…
The discovery of two-dimensional (2D) magnetism within atomically thin structures derived from layered crystals has opened up a new realm for exploring magnetic heterostructures. This emerging field provides a foundational platform for…
Two-dimensional (2D) half-metallic materials are of great interest for their promising applications in spintronics. Although numerous of 2D half-metals have been proposed theoretically, rarely of them can be synthesized experimentally.…
Using first-principles calculations, we demonstrate that an Fe monolayer can assume very different magnetic phases on hexagonal hcp (0001) and fcc (111) surfaces of 4d- and 5d-transition metals. Due to the substrates' d-band filling, the…
Two-dimensional (2D) magnetic materials have predominantly exhibited easy-axis or easy-plane anisotropy and display a high sensitivity to the underlying crystal structure and lattice symmetry. Recently, an in-plane anisotropic 2D…
Two-dimensional (2D) magnets have great potentials for applications in next-generation information devices. Since the recent experimental discovery of intrinsic 2D magnetism in monolayer CrI$_3$ and few-layer Cr$_2$Ge$_2$Te$_6$, intensive…
Monolayer NaCrX2 (X=Te,Se,S) were theoretically proposed to be two-dimensional intrinsic ferromagnetic semiconductors while their physical properties have not been thoroughly investigated in bulk single crystals. We report the…
Electronic mechanism in the interplay between ferromagnetism and structure stability of $4f$-$3d$ intermetallics in the main phase of rare-earth permanent magnets is investigated from first principles. We present a case study with an…
Based on first-principles calculations, we predict a new two-dimensional ferromagnetic material that exhibits exotic Fermi surface topology. We show that monolayer hexagonal indium carbide ({\em h}-InC) is thermodynamically and dynamically…
We have investigated the magnetic transition and magnetic structure of triple-layered ruthenate Sr4Ru3O10 directly using neutron scattering techniques. Only one ferromagnetic phase is observed, and previously proposed antiferromagnetic…
We propose that stable two-dimensional (2D) ferromagnets can be made of regular single-layered lattices of single-molecule nanomagnets with enough uniaxial magnetic anisotropy on appropriate substrates by controlling the inter-nanomagnet…
As the bulk single-crystal MoN2/ReN2 with a layered structure was successfully synthesized in experiment, transition-metal dinitrides have attracted considerable attention in recent years. Here, we focus on rare-earth-metal (Rem) elements…
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…
Low-dimensional multiferroic materials hold great promises in miniaturized device applications such as nanoscale transducers, actuators, sensors, photovoltaics, and nonvolatile memories. Here, using first-principles theory we predict that…