Related papers: Formation of dispersive hybrid bands at an organic…
Electronic states of single-component molecular metals M(tmdt)2 (M = Ni, Au) are studied theoretically. We construct an effective three-band Hubbard model for each material by numerical fitting to first-principles band calculations, while…
The low-coverage adsorption of a molecular electron donor, tetrathiafulvalene, on Au(111) is characterized by the spontaneous formation of superlattice of monomers, whose spacing exceeds the equilibrium distance of non-covalent interactions…
Topological interface states in periodic lattices have emerged as valuable assets in the fields of electronics, photonics, and phononics, owing to their inherent robustness against disorder. Unlike electronics and photonics, the linear…
In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…
Ultrathin lateral heterostructures of monolayer MoS2 and WS2 have successfully been realized with the metal-organic chemical vapor deposition method. Atomic-resolution HAADF-STEM observations have revealed that the junction widths of…
A quantum effect at ambient conditions is presented. A benzene dithiol (BDT) molecule or a tetrahydrofuran (THF) molecule is used as a barrier molecule bridging the gold electrodes from a Mechanically Controllable Break junction. It has…
Motivated by recent experiments demonstrating the creation of atomically sharp interfaces between hexagonal sapphire and cubic SrTiO$_3$ with finite twist, we here develop and study a general electronic band theory for this novel class of…
Van der Waals heterostructures have recently emerged as an exciting platform for investigating the effects of strong electronic correlations, including various forms of magnetic or electrical orders. Here, we perform an unbiased exact…
We present a thorough tight-binding analysis of the band structure of a wide variety of lattices belonging to the class of honeycomb and Kagome systems including several mixed forms combining both lattices. The band structure of these…
Hydrogen-bond networks govern molecular structure and function across chemistry, biology and materials science, yet their deterministic control at the atomic scale remains a central challenge (1-9).Here, we directly visualize how an…
Flat bands result in a divergent density of states and high sensitivity to interactions in physical systems. While such bands are well known in systems under magnetic fields, their realization and behavior in zero-field settings remain…
This work deals with the micromechanical study of periodic thermo-diffusive elastic multi-layered materials, which are of interest for the fabrication of solid oxide fuel cells (SOFCs). The focus is on the dynamic regime, that is…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
Based on measurements of angle resolved photoemission, we report that in the Pb/Ge(111)- \sqrt{3}x\sqrt{3} R30^\circ structure, in addition to three bands resembling Ge heavy hole (HH), light hole (LH), and split off (SO) bulk band edges, a…
We study under which general conditions a pair of Dirac points in the electronic spectrum of a two-dimensional crystal may merge into a single one. The merging signals a topological transition between a semi-metallic phase and a band…
Band alignment, namely the prediction of band-edge positions of semiconductors and insulators in aqueous solutions, is an important problem in physics and chemistry. Such a prediction is especially challenging for structurally and…
The magnetic anisotropy and exchange coupling between spins localized at the positions of 3d transition metal atoms forming two-dimensional metal-organic coordination networks (MOCNs) grown on the Au(111) metal surface are studied. In…
Using a wave packet propagation approach, we find that the resonant charge transfer process of H^- near a Cu(111) surface is strongly influenced by transient hybrid states. These states originate from an ion-induced confinement parallel to…
We propose a novel type of bi-anisotropic hybrid metal-dielectric structure comprising dielectric and metallic cylindrical wedges wherein the composite meta-cylinder enables advanced control of electric, magnetic and magnetoelectric…
Chemical bonding in molecules and solids arises from the overlap of valence electron wave functions, forming extended molecular orbitals and dispersing Bloch states, respectively. Core electrons with high binding energies, on the other…