Related papers: Energy Shift and Wavefunction Overlap of Metal-Org…
Two-dimensional (2D) metallic states induced by oxygen vacancies at oxide surfaces and interfaces provide new opportunities for the development of advanced applications, but the ability to control the behavior of these states is still…
We have examined the electronic structure evolution in transition metal dichalcogenides MX$_2$, where M=Mo,W and X=S,Se and Te. These are generally referred to as van der Waals heterostructures on the one hand, yet one has band gap changes…
Epitaxial silicene, which is one single layer of silicon atoms packed in a honeycomb structure, demonstrates a strong interaction with the substrate that dramatically affects its electronic structure. The role of electronic coupling in the…
Knowledge of atomic-level details of structure, chemistry, and electronic states is paramount for a comprehensive understanding of emergent properties at oxide interfaces. We utilise a novel methodology based on atomic-scale electron energy…
Topological edge states in systems of two (or more) dimensions offer scattering-free transport, exhibiting robustness to inhomogeneities and disorder. In a different domain, time-modulated systems, such as photonic time crystals (PTCs),…
Collisions between nuclei at ultrarelativistic energies produce a color-deconfined plasma that expands explosively and rapidly reverts to the color-confined (hadronic) state. In non-central collisions, the zone of hot matter is transversely…
We show that strong coupling between graphene and the substrate is mitigated when 0.8 monolayer of Na is adsorbed and consolidated on top graphene-on-Ni(111). Specifically, the {\pi} state is partially restored near the K-point and the…
Using density-functional-theory we study the electronic and structural properties of a monolayer of Cu on the fcc (100) and (111) surfaces of the late 4d transition metals, as well as a monolayer of Pd on Mo bcc(110). We calculate the…
Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Barrier planes described by the Ionic Hubbard model and sandwiched between metallic planes on both sides are studied using unrestricted Hartree Fock. For zero onsite correlation, the presence of the metallic interface generates an…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures:…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
The surface bound electronic states of three-dimensional topological insulators, as well as the edge states in two-dimensional topological insulators, are investigated in the presence of a circularly polarized light. The strong coupling…
Frequency shifts, radiative decay rates, the Ohmic loss contribution to the nonradiative decay rates, fluorescence yields, and photobleaching of a two-level atom radiating anywhere inside or outside a complex spherical nanoshell, i.e. a…
Pitting corrosion is a much-studied and technologically relevant subject. However, the fundamental mechanisms responsible for the breakdown of the passivating oxide layer are still subjects of debate. Chloride anions are known to accelerate…
The interface between semiconductors and ion-conducting electrolytes is characterised by charge distributions and potential drops that vary substantially with the evolution of surface states. These surface states at the very interface to…
We study the atomic oxygen adsorption on Pb(111) surface by using density-functional theory within the generalized gradient approximation and a supercell approach. The atomic and energetic properties of purely on-surface and subsurface…
Interface states at a boundary between regions with different spin-orbit interactions (SOIs) in two-dimensional (2D) electron systems are investigated within the one-band effective mass method with generalized boundary conditions for…