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Topological insulators represent a paradigm shift in surface physics. The most extensively studied Bi$_2$Se$_3$-type topological insulators exhibit layered structures, wherein neighboring layers are weakly bonded by van der Waals…
The antiferromagnetic - ferromagnetic phase transition in YBaCo2O5.50 and YBaCo2O5.44 cobaltites with different types of oxygen-ion ordering in the [YO0.5/0.44] layers has been studied by neutron powder diffraction. Using the magnetic…
We study the electronic properties of the heterobilayer of vanadium and iron oxychlorides, VOCl and FeOCl, two layered air stable van der Waals insulating oxides with different types of antiferromagnetic order in bulk: VOCl monolayers are…
$\mathrm{MoS_2}$ is an emergent van der Waals material that shows promising prospects in semiconductor industry and optoelectronic applications. However, its electronic properties are not yet fully understood. In particular, the nature of…
Magnetic van der Waals materials are often proposed for use in future spintronic devices, aiming to leverage the combination of long-range magnetic order and near-atomic thinness to produce energy-efficient components. One class of material…
We analyze magnetic phases of monolayers of transition metal dichalcogenides that are two-valley materials with electron-electron interactions. The exchange inter-valley scattering makes two-valley systems less stable to the spin…
Two-dimensional (2D) van der Waals (vdW) magnets present a promising platform for spintronic applications due to their unique structural and electronic properties. The ability to electrostatically control their interlayer magnetic coupling…
Twisted magnetic van der Waals (vdW) materials offer a promising route for multiferroic engineering, yet modeling large-scale moir\'e superlattices remains challenging. Leveraging a newly developed SpinGNN++ framework that effectively…
The discovery of ordered magnetism in two-dimensional van der Waals materials at the monolayer limit challenges the Mermin-Wagner theorem, which forbids spontaneous breaking of continuous symmetries in two dimensions at finite temperatures.…
We investigate the structural, electronic, and magnetic properties of stoichiometric LiFeAs by using state-of-the-arts first-principles method. We find the magnetic ground-state by comparing the total energies among all the possible…
Recently, altermagnetism (AM) has emerged as a new category of magnetism, alongside conventional antiferromagnetism (AFM) and ferromagnetism (FM). In an AM, superconductivity (SC) is faced with a dilemma that the spin-polarized bands,…
Manipulating the interlayer magnetic coupling in van der Waals magnetic materials and heterostructures is the key to tailoring their magnetic and electronic properties for various electronic applications and fundamental studies in condensed…
We numerically investigate the electronic transport properties between two mesoscopic graphene disks with a twist by employing the density functional theory coupled with non-equilibrium Green's function technique. By attaching two graphene…
The higher order topological insulator (HOTI) has enticed enormous research interests owing to its novelty in supporting gapless states along the hinges of the crystal. Despite several theoretical predictions, enough experimental…
We report on the transport and magnetic properties of hybrid trilayers and bilayers that consist of low spin-polarized Ni80Fe20 exhibiting in-plane but no uniaxial anisotropy and low-Tc Nb. We reveal a magnetoresistance effect that is…
Interlayer coupling plays a critical role in van der Waals materials by governing lattice stability and emergent quantum phases, yet its impact on few-layer hexagonal CoTe$_2$ remains unclear. Here, using first-principles calculations, we…
Second harmonic generation (SHG) in van der Waals (vdWs) materials has garnered significant attention due to its potential for integrated nonlinear optical and optoelectronic applications. Stacking faults in vdWs materials, a typical kind…
The magnetic properties of BaFe$_{2}$As$_{2}$(001) surface have been studied by using first-principles electronic structure calculations. We find that for As-terminated surface the magnetic ground state of the top-layer FeAs is in the…
Two-dimensional (2D) ferroelectric materials provide a promising platform for the electrical control of quantum states. In particular, due to their 2D nature, they are suitable for influencing the quantum states of deposited molecules via…
An outstanding challenge in materials science and physics is the harnessing of light for switching charge order in e.g., ferroelectrics. Here we propose a mechanism through which electrons in ferroelectric bilayers excited with light cause…