相关论文: Quantum size effects in Pb islands on Cu(111): Ele…
We have carried out density functional theory based calculations of the size dependent formation energy and geometry of Pt islands on Ru(0001), to model Pt-Ru nanocatalysts which have been recently proposed as fuel cell anode. The Pt…
We present a combination of theoretical calculations and experiments for the low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111) surface. The vibrational band states are calculated based on the full three-dimensional…
We investigate subdominant order parameters stabilizing at low temperatures in nano-scale high-T$_c$ cuprate islands, motivated by the recent observation of a fully gapped state in nanosized YBa$_2$Cu$_3$O$_{7-\delta}$ [D. Gustafsson {\it…
Understanding and controlling the photoexcited quasiparticle (QP) dynamics in monolayer transition metal dichalcogenides lays the foundation for exploring the strongly interacting, non-equilibrium 2D quasiparticle and polaritonic states in…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Strain engineering is a vital way to manipulate the electronic properties of two-dimensional (2D) materials. As a typical representative of transition metal mono-chalcogenides (TMMs), a honeycomb CuSe monolayer features with one-dimensional…
Quantum confinement of surface electrons in two-dimensional metal-organic porous networks offers a powerful route to engineer electronic states for emerging quantum and spintronic technologies at the molecular scale. To date, such…
The Pb/Si(111) thin films were simulated within the density functional theory (DFT). The well-known Perdew-Burke-Ernzerhof (PBE) version of the generalized gradient approximation (GGA) and its recent nonempirical successor Wu-Cohen (WC)…
A self-consistent set of equations for the one-electron self-energy in the ladder approximation is derived for the attractive Hubbard model in the superconducting state. The equations provide an extension of a T-matrix formalism recently…
The electronic structure of strain-engineered single InGaAs/GaAs quantum dots emitting in the telecommunication O band is probed experimentally by photoluminescence excitation spectroscopy. Observed resonances can be attributed to p-shell…
Utilizing spin-polarized scanning tunneling microscopy and spectroscopy, we found coexistence of perpendicularly and in-plane magnetized cobalt nanoscale islands on the Ag(111) surface, and the relationship between the moire corrugation…
Spontaneous bond dimerization (BD) was cojectured to be central to the physics of the cuperate superconductors. Based on ladder models and numerical simulations, we examine the quantitative issue of whether the energy scales involved are…
The recent experimental claim of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) has ignited substantial research interest in both experimental and theoretical domains. Previous density functional…
A model that describes self diffusion, island nucleation and film growth on FCC(001) metal substrates is presented. The parameters of the model are optimized to describe Cu diffusion on Cu(001), by comparing activation energy barriers to a…
Nanoparticles were predicted to exhibit unique physical properties due to quantum size effects, but their identification remains difficult. According to Kubo's theory, the gap size is inversely correlated with both the density of states at…
We present calculations for electronic and magnetic properties of surface states confined by a circular quantum corral built of magnetic adatoms (Fe) on a Cu(111) surface. We show the oscillations of charge and magnetization densities…
A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…
In this work, we study the resonant tunneling (RT) of electrons and H atoms in double-barrier (DB) systems. Our numerical calculations directly verify the correspondence between the resonant tunneling energies and the energy levels of…
Surface reconstructions can drastically modify growth kinetics during initial stages of epitaxial growth as well as during the process of surface equilibration after termination of growth. We investigate the effect of activation barriers…
A semiclassical approach for calculating shell effects, that has been used in atomic and plasma physics, is applied to describe the electronic supershells in metal clusters. Using the spherical jellium model we give the analytical…