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Two-dimensional Chern insulators have emerged as crucial platforms for the realization of the quantum anomalous Hall effect, and as such have attracted significant interest in spintronics and topological quantum physics due to their unique…
Two-dimensional materials constitute a promising platform for developing nanoscale devices and systems. Their physical properties can be very different from those of the corresponding three-dimensional materials because of extreme quantum…
Two-dimensional (2D) intrinsic ferromagnetic semiconductors are expected to stand out in the spintronic field. Recently, the monolayer VI$_{3}$ has been experimentally synthesized but the weak ferromagnetism and low Curie temperature…
Materials with large intrinsic valley splitting and high Curie temperature are a huge advantage for studying valleytronics and practical applications. In this work, using first-principles calculations, a new Janus TaNF monolayer is…
The electronic and magnetic properties of transition metal dichalcogenides are known to be extremely sensitive to their structure. In this paper we study the effect of structure on the electronic and magnetic properties of mono- and bilayer…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) are prospective materials for quantum devices owing to their inherent 2D confinements. They also provide a platform to realize even lower-dimensional in-plane electron…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
Double perovskite-based magnets wherein frustration and competition between emergent degrees of freedom are at play can lead to novel electronic and magnetic phenomena. Herein, we report the electronic structure and magnetic properties of…
Two dimensional materials as electrodes have shown unique advantages such as the infinite planar lengths, broad electrochemical window, and much exposed active sites. In this work, by means of density functional theory computations, we…
We report a study of nano-scale structural peculiarities of the antiferromagnetic layered semimetal EuSn2As2, and show that they are responsible for its puzzling magnetic properties. The high resolution transmission electron microscopy…
We report the successful synthesis of the polycrystalline compounds CePd$_2$As$_{2-x}$P$_x$ ($0 \leq x \leq 2$) and their physical properties by measuring the transport, magnetic and thermodynamic behaviors as a function of temperature…
One account of two-dimensional (2D) structural transformations in 2D ferroelectrics predicts an evolution from a structure with Pnm2$_1$ symmetry into a structure with square P4/nmm symmetry and is consistent with experimental evidence,…
Low-dimensional (LD) transition metal dichalcogenides (TMDs) in the form of nanoflakes, which consist of one or several layers, are the subject of intensive fundamental and applied research. Due to the size-induced transition from a bulk to…
As a way to further improve the electronic properties of group V layered semiconductors, we propose to form in-layer 2D heterostructures of black phosphorus and grey arsenic. We use \textit{ab initio} density functional theory to optimize…
The coexistence of high-temperature intrinsic ferromagnetic ordering, large magnetic anisotropy, along with novel mechanical properties such as ferroelasticity and flexibility, in experimental feasible two-dimensional (2D) crystals is…
The structural, electronic and magnetic properties of single layers of Iron Dichloride (FeCl$_{2}$) were calculated using first principles calculations. We found that the 1T phase of the single layer FeCl$_{2}$ is 0.17 eV/unit cell more…
The novel carbon allotrope with particular and unique 2D arrangement of carbon atoms similar to a Cairo pentagonal tiling, with interplay of $sp^{3}$ and $sp^{2}$ hybridized carbon atoms is called of Penta-graphene (PG). Previous…
Nowadays, designing and searching for materials with multiple functional characteristics are the key to achieving high-performance electronic devices. Among many candidates, two-dimensional multiferroic materials have great potential to be…
Transition metal-pnictide compounds have received attention for their tendency to combine magnetism and unconventional superconductivity. Binary CoAs lies on the border of paramagnetism and the more complex behavior seen in isostructural…
The intersection between nonsymmorphic symmetry and electronic correlations has emerged as a platform for topological Kondo semimetallic states and unconventional spin textures. Here we report the synthesis of nonsymmorphic…