Related papers: Magnetic borophenes from evolutionary search
Borophene has triggered a surge of interest due to its outstanding properties including mechanical flexibility, polymorphism, and opto-electrical anisotropy. Very recently, a novel semi-hydrogenated borophene, called $\alpha'$-4H, was…
Magnetism in the insulating BaFe$_2$Se$_3$ was examined through susceptibility, specific heat, resistivity and neutron diffraction measurements. After formation of a short-range magnetic correlation, a long-range ordering was observed below…
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…
Two-dimensional (2D) magnets offer a rich platform for exploring emergent spin phenomena due to their unique and diverse magnetic properties. Beyond intrinsic magnetism, external manipulation$\unicode{x2013}$such as defect engineering,…
Computational discovery of magnetic materials remains challenging because magnetism arises from the competition between kinetic energy and Coulomb interaction that is often beyond the reach of standard electronic-structure methods. Here we…
Magnetoelectric coupling is crucial for uncovering fundamental phenomena and advancing technologies in high-density data storage and energy-efficient devices. The emergence of altermagnets, which unify the advantages of ferromagnets and…
First-principles density functional calculations are performed in C-BN heterojunctions. It is shown that the magnetism of the edge states in zigzag shaped graphene strips and polarity effects in BN strips team up to give a spin asymmetric…
The tribological performance of 2D materials makes them good candidates toward a reduction of friction at the macroscale. Superlubricity has been observed for graphene, MoS\textsubscript{2} and MXenes and hexagonal boron nitride (hBN) is…
The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including…
A complex interplay between the crystal structure and electron behavior within borophene renders this material an intriguing 2D system with many of its electronic properties still undiscovered. Experimental insight into those properties is…
We describe a mechanism by which both ferroelectric polarization and magnetization can be created in nonpolar, nonmagnetic materials. Using a combination of phenomenological modeling and first-principles calculations, we demonstrate that…
The occurence of spin-polarization at ZrO$_{2}$, Al$_{2}$O$_{3}$ and MgO surfaces is proved by means of \textit{ab-initio} calculations within the density functional theory. Large spin moments, as high as 1.56 $\mu_B$, develop at O-ended…
We show that artificial magnetism of periodic dielectric or metal/dielectric structures has limitations and is subject to at least two "uncertainty principles". First, the stronger the magnetic response (the deviation of the effective…
The structure of magnetic polarons (ferrons) is studied for an 1D antiferromagnetic chain doped by non-magnetic donor impurities. The conduction electrons are assumed to be bound by the impurities. Such a chain can be described as a set of…
A simple but general microscopic mechanism to understand the interplay between the electric and magnetic degrees of freedom is developed. Within this mechanism, the magnetic structure generates an electric current which induce an…
Graphene nanoflakes (GNFs) exhibit rich magnetic behaviors arising from two primary mechanisms: geometry frustration in non-Kekul\'e structures and electron delocalization-driven aromatic stabilization in Kekul\'e-type systems. Herein, we…
We investigate the existence of linear magnetism in the metal organic framework materials MOF-74-Fe, MOF-74-Co, and MOF-74-Ni, using first-principles density functional theory. MOF-74 displays regular quasi-linear chains of open-shell…
Antiferromagnetic materials could represent the future of spintronic applications thanks to the numerous interesting features they combine: they are robust against perturbation due to magnetic fields, produce no stray fields, display…
Antiferromagnets (AFMs) with zero net magnetization are proposed as active elements in future spintronic devices. Depending on the critical thickness of the AFM thin films and the measurement temperature, bimetallic Mn-based alloys and…
We present a first-principles scheme for computing the magnetoelectric response of multiferroics. We apply our method to BiFeO3 (BFO) and related compounds in which Fe is substituted by other magnetic species. We show that under certain…