Related papers: Three-dimensional deformations in single-layer $\a…
With the help of the quantum chemistry methods we have investigated the nature of interlayer interactions between graphene fragments in different stacking arrangements (AA and AB). We found that the AB stacking pattern as the ground state…
Recent theoretical calculations and experimental results suggest that the strongly correlated material SmB$_{6}$ may be a realization of a topological Kondo insulator. We have performed an angle-resolved photoemission spectroscopy study on…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
Two-dimensional (2D) bilayers, twisted to particular angles to display electronic flat bands, are being extensively explored for physics of strongly correlated 2D systems. However, the similar rich physics of one-dimensional (1D) strongly…
An Fe/Au monatomic multilayer, consisting of alternating single Fe and Au layers, has been studied by means of the self-consistent full-potential linearized augmented plane wave method. We show by total energy minimization that this…
The interplay of interactions and disorder is studied using the Anderson-Hubbard model within the typical medium dynamical cluster approximation. Treating the interacting, non-local cluster self-energy ($\Sigma_c[{\cal \tilde{G}}](i,j\neq…
Two-dimensional (2D) antimony (Sb, antimonene) recently attracted interest due to its peculiar electronic properties and its suitability as anode material in next generation batteries. Sb however exhibits a large polymorphic/allotropic…
The structural and electronic properties of Si(335)-Au surface decorated with Pb atoms are studied by means of density-functional theory. The resulting structural model features Pb atoms bonded to neighboring Si and Au surface atoms,…
Misfit compounds are thermodynamically stable stacks of two-dimensional materials, forming a three-dimensional structure that remains incommensurate in one direction parallel to the layers. As a consequence, no true bonding is expected…
The ABC-stacked N-layer-graphene family of two-dimensional electron systems is described at low energies by two remarkably flat bands with Bloch states that have strongly momentum-dependent phase differences between carbon pi-orbital…
Systems in which particles can self-assemble into mono- or bilayers can form variety of stable and metastable structures on a nanometer length scale. For this reason confinement has a particularly strong effect on such systems. We discuss…
Here we a present a density functional theory study of pentacene ultra-thin films on flat [(111)] and vicinal [(455)] Au surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW functionals and…
We have used density functional theory calculations based on the projector augmented wave method to investigate the electronic structure of Au-incorporated anatase TiO$_2$(001) surface. Due to the coordination with several level oxygens, Au…
In this work, we reveal a curious type of moir\'e effect that selectively modifies the surface states of bulk crystal. We synthesize mixed-dimensional heterostructures consisting of a noble gas monolayer grow on the surface of bulk Bi(111),…
We study the electronic band structure of monolayer graphene when Rashba spin-orbit coupling is present. We show that if the Rashba spin-orbit coupling is stronger than the intrinsic spin-orbit coupling, the low energy bands undergo…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
We present periodic Density Functional Theory calculations of the electronic properties of molecular junctions formed by amine-, and thiol-terminated alkane chains attached to two metal (Au, Ag) electrodes. Based on extensive analysis that…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…
We present electronic band structure of Ag$_5$Pb$_2$O$_6$ with layered hexagonal structure containing one-dimensional chains and two-dimensional Kagom\'{e} layers of silver. A half-filled conduction band shows extremely simple, single…
Two monolayers of graphene twisted by a small `magic' angle exhibit nearly flat bands leading to correlated electronic states and superconductivity, whose precise nature including possible broken symmetries, remain under debate. Here we…