Related papers: A First-Principles Study of Zinc Oxide Honeycomb S…
We have carried out an ab initio study of the structural, electronic and magnetic properties of zigzag graphene nanoribbons on Cu(111), Ag(111) and Au(111). Both, H-free and H-terminated nanoribbons are considered revealing that the…
The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional (2D) materials, as it is clearly illustrated by carbon substitution in silicene. Computer…
We report the magnetic structure and properties of a thiocyanate-based honeycomb magnet [Na(OH$_2$)$_3$]Mn(NCS)$_3$ which crystallises in the unusual low-symmetry trigonal space group $P\overline{3}$. Magnetic measurements on powder samples…
Two-dimensional (2D) hexagonal boron nitride (hBN) is a wide-bandgap van der Waals crystal with a unique combination of properties, including exceptional strength, large oxidation resistance at high temperatures and optical functionalities.…
We investigate the effects of randomly distributed atomic defects on the magnetic properties of graphene nanoribbons with zigzag edges using an extended mean-field Hubbard model. For a balanced defect distribution among the sublattices of…
Dependence of structural parameters on the size of nanoparticles is a topic of general interest where the effect of shape is often neglected. We report a comprehensive study on size dependent structural parameters of ZnO nanostructures (NS)…
The exploration of topological phases remains a cutting-edge research frontier, driven by their promising potential for next-generation electronic and quantum technologies. In this work, we employ first-principles calculations and…
Strain engineering provides a powerful means to tune the properties of two-dimensional materials. Accordingly, numerous studies have investigated the effect of bi- and uniaxial strain. Yet, the strain fields in many systems such as…
Zigzag edges of neutral armchair-oriented Graphene Nano-Ribbons show states strongly localized at those edges. They behave as free radicals that can capture electrons during processing, increasing ribbon's stability. Thus, charging and its…
Disclinations are ubiquitous lattice defects existing in almost all crystalline materials. In two-dimensional nanomaterials, disclinations lead to the warping and deformation of the hosting material, yielding non-Euclidean geometries.…
A review of long-term studies of ZrB$_{12}$ and LuB$_{12}$ superconductors with very similar conduction bands and phonon spectra, but with radically different (by a factor of 15-20) critical temperatures and magnetic fields is presented. A…
We investigated the growth of titanium oxide two-dimensional (2D) nanostructures on Au(111), produced by Ti evaporation and post-deposition oxidation. Scanning tunneling microscopy and spectroscopy (STM and STS) and low-energy electron…
One-dimensional nanostructures such as nanowires and nanotubes are stimulating tremendous interest due to their structural, electronic and magnetic properties. In this study, the first principle calculation was performed to investigate on…
First principles density-functional theory calculations were performed to investigate quantum confinement and edge effects on the electronic properties of zigzag green phosphorene nanoribbons (ZGPNRs) with edge chemical species including H,…
In the latest experimental advances, Ni-, Co- and Cu-HAB MOFs were synthesized in 2D forms, with high electrical conductivities and capacitances as well. Motivated by these experimental advances, we employed first-principles simulations to…
Using first-principles calculations, we systematically study the atomic structures and electronic properties for two dimensional triangular ZnO nanoislands that are graphite-like with monolayer and bilayer thickness. We find that the…
The electronic structure of chair-type biphenylene ribbons is studied within the framework of the Hubbard Hamiltonian in the approximation of static fluctuations. An expression is obtained for the Fourier transform of the Green's functions,…
The study of zinc oxide, within the homogeneous electron gas approximation, results in overhybridization of zinc $3d$ shell with oxygen $2p$ shell, a problem shown for most transition metal chalcogenides. This problem can be partially…
The influence of carrier density on magnetism in a zigzag graphene nanoribbon is studied in a $\pi$-orbital Hubbard-model mean-field approximation. Departures from half-filling alter the magnetism, leading to states with charge density…
The edges of nanoscopic objects determine most of their properties. For this reason the edges of honeycomb carbon--always considered either zigzag- or armchair-like--need special attention. In this report we provide experimental evidence…