Related papers: Structural distortions in monolayers of binary sem…
We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…
Trions -- Coulomb-bound three-particle excitations composed of two like-charge carriers and one oppositely charged carrier -- are central quasiparticles in two-dimensional semiconductors. Reduced dielectric screening and quantum confinement…
We predict topological electron crystals driven by the interplay of interlayer Coulomb attraction and topological miniband physics in bilayer graphene--Mott insulator heterostructures. Charge transfer creates a charge neutral, mass…
Diverse interlayer tunability of physical properties of two-dimensional layers mostly lies in the covalent-like quasi-bonding that is significant in electronic structures but rather weak for energetics. Such characteristics result in…
Because of their unique and rich physical properties, transition metal dichalcogenides (TMDs) materials have attracted much interest. Many studies suggest that introducing the degree of freedom of anisotropy, which may be brought about by…
We use an atomistic approach to study the electronic properties of monolayer and bilayer black phosphorus in the vicinity of a charged defect. In particular, we combine screened defect potentials obtained from first-principles linear…
A domain wall separating two oppositely magnetized regions in a ferromagnetic semiconductor exhibits, under appropriate conditions, strongly nonlinear I-V characteristics similar to those of a p-n diode. We study these characteristics as…
Structural, magnetic, and dielectric properties of Sm$_2$CoMnO$_6$ have been studied. X-ray diffraction and Rietveld analysis show that the sample crystallizes in the monoclinic structure with \textit{P2$_1$/n} space group. Magnetic study…
We use first principles simulations to investigate the electronic properties of a set of carbon nanocages with a bipartite structure. These nanocages are exclusively formed by hexagonal and tetragonal rings and we show they feature frontier…
The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…
Interest in layered two dimensional materials, particularly stacked heterostructures of transition metal dichalcogenides, has led to the need for a better understanding of the structural and electronic changes induced by stacking. Here, we…
Emergence of topological states in strongly correlated systems, particularly two-dimensional (2D) transition-metal dichalcogenides, offers a platform for manipulating electronic properties in quantum materials. However, a comprehensive…
The fine structure of attractive Fermi polarons in van der Waals heterostructures based on monolayer transition metal dichalcogenides in the presence of elastic strain is studied theoretically. The charged excitons (trions), three particle…
Recently fabricated InSe monolayers exhibit remarkable characteristics that indicate the potential of this material to host a number of many-body phenomena. Here, we consistently describe collective electronic effects in hole-doped InSe…
The wealth of complex polar topologies recently found in nanoscale ferroelectrics result from a delicate balance between the materials intrinsic tendency to develop a homogeneous polarization and the electric and mechanic boundary…
The 2-fold degeneracy of the ground state of a quasi-one-dimensional system allows it to support topological excitations such as solitons. We study the combined effects of Coulomb interactions and confinement due to interchain coupling on…
We use the density functional theory and lattice dynamics calculations to investigate the properties of potassium superoxide KO$_2$ in which spin, orbital, and lattice degrees of freedom are interrelated and determine the low-temperature…
Systems in which particles can self-assemble into mono- or bilayers can form variety of stable and metastable structures on a nanometer length scale. For this reason confinement has a particularly strong effect on such systems. We discuss…
The occurrence of ferroelectricity in inorganic germanium-based halide perovskites has provided an alternative to oxide counterparts. Using first-principles methods, we have studied CsGeX$_3$ materials with heterohalogen substitution at the…
The ABC-stacked N-layer-graphene family of two-dimensional electron systems is described at low energies by two remarkably flat bands with Bloch states that have strongly momentum-dependent phase differences between carbon pi-orbital…