相关论文: Solid argon as a possible substrate for quasi-free…
We have studied the adsorption of Li atoms at the hollow sites of graphene nanoribbons (zigzag and armchair), graphene, and fullerenes by means of density functional theory calculations including local and semilocal functionals. The binding…
Ge atoms segregating on zirconium diboride thin films grown on Ge(111) were found to crystallize into a two-dimensional bitriangular structure which was recently predicted to be a flat band material. Angle-resolved photoemission experiments…
Silicene, a two-dimensional (2D) allotrope of silicon, has attracted significant interest for its electronic and mechanical properties, alongside its compatibility with various substrates. In this study, we investigate the structural and…
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…
First-principles and semi-empirical tight binding calculations were performed to understand the adsorption of oxygen on the surface of two dimensional (2D) and zigzag stanene nano-ribbons. The intrinsic spin-orbit interaction is considered…
Motivated by recent electron microscopy studies on the Si3N4/rare-earth oxide interfaces, the atomic and electronic structures of bare beta-Si3N4 surfaces are investigated from first principles. The equilibrium shape of a Si3N4 crystal is…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
Hexagonal boron nitride is an ideal dielectric to form two-dimensional heterostructures due to the fact that it can be exfoliated to be just few atoms thick and its a very low density of defects. By placing graphene nanoribbons on high…
Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg,…
Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and…
The strain and electric fields present in free-standing AlGaN/GaN slabs are examined theoretically within the framework of fully-coupled continuum elastic and dielectric models. Simultaneous solutions for the electric field and strain…
Using the normal incidence x-ray standing wave technique as well as low energy electron microscopy we have investigated the structure of quasi-freestanding monolayer graphene (QFMLG) obtained by intercalation of antimony under the…
We present a method utilizing atomic diffraction patterns and statistical analysis tools to infer the Casimir-Polder interaction between Argon atoms and a silicon nitride nanograting. The quantum model that supports the data is investigated…
The adsorption of C60 on Si(111) has been studied by means of first-principles density functional calculations. A 2x2 adatom surface reconstruction was used to simulate the terraces of the 7x7 reconstruction. The structure of several…
We present a first-principles study of bare and hydrogen passivated armchair nanoribbons of the puckered single layer honeycomb structures of silicon and germanium. Our study includes optimization of atomic structure, stability analysis…
Materials with Dirac point are so amazing since the charge carriers are massless and have an effective speed of light. Among the reported two-dimensional silicon allotropes, no one showing such exciting nature was proved experimentally.…
A systematic study of the electronic properties of single layer Sb (antimonene) nanoribbons is presented. By using a 6-orbital tight-binding Hamiltonian, we study the electronic band structure of finite ribbons with zigzag or armchair…
We investigate the surface electronic structure and thermodynamic stability of the SrTiO3 (111) slabs using density functional theory. We observe that, for Ti-terminated slabs it is indeed possible to create a two-dimensional electron gas…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
We present the results of the symmetry classification of the electron energy bands in graphene and silicene using group theory algebra and the tight--binding approximation. The analysis is performed both in the absence and in the presence…