相关论文: Quantum size effects in Pb islands on Cu(111): Ele…

The steering effect on the growth of islands is investigated by combining molecular dynamics (MD) and kinetic Monte Carlo (KMC) simulations. Dynamics of depositing atoms and kinetics of atoms on a substrate are realized by MD and KMC,…

A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…

The inertial sliding of physisorbed submonolayer islands on crystal surfaces contains unexpected information on the exceptionally incommensurate smooth sliding state associated with superlubricity and on the mechanisms of its disappearance.…

The observed height distribution of clusters obtained in strained epitaxy has been often interpreted in terms of electronic effects. We show that some aspects can be explained classically by the interplay of strain and edge energies. We…

The equilibrium shapes and energies of coherent strained InP islands grown on GaP have been investigated with a hybrid approach that has been previously applied to InAs islands on GaAs. This combines calculations of the surface energies by…

Using first-principles calculations, we have systematically studied the quantum size effects of ultrathin Pb(111) films on the adsorption energies and diffusion energy barriers of oxygen atoms. For the on-surface adsorption of oxygen atoms…

Superconductivity results from a Bose condensate of Cooper-paired electrons with a macroscopic quantum wavefunction. Dramatic effects can occur when the region of the condensate is shaped and confined to the nanometer scale. Recent progress…

We perform high quality, first principles calculations of the properties of Pb and Tl isolated monolayers. Among these, we consider the equilibrium lattice constant, the two dimensional compressibilities and the electronic density.…

A quasiparticle band structure of a single layer 2H-NbSe$_2$ is reported by using first-principles $GW$ calculation. We show that a self-energy correction increases the width of a partially occupied band and alters its Fermi surface shape…

Monolayer PbSe has been predicted to be a two-dimensional (2D) topological crystalline insulator (TCI) with crystalline symmetry-protected Dirac-cone-like edge states. Recently, few-layered epitaxial PbSe has been grown on the SrTiO3…

Atomic configurations of two or three Pd substituents on the Au(111) surface are investigated using the first-principles pseudopotential plane wave approach. Pd atoms are found to form second neighborhoods on PdAu(111). The Pd-d band…

Diffusion of small two dimensional Cu islands (containing up to 10 atoms) on Cu(111) has been studied using the newly developed self-learning Kinetic Monte Carlo SLKMC method. It is based on a database of diffusion processes and their…

We theoretically demonstrate that the desired $p_{x,y}$-orbital honeycomb electron lattice can be readily realized by arranging CO molecules into a hexagonal lattice on Cu(111) surface with scanning tunneling microscopy (STM). The…

Using first-principles calculations, we study the dependence of the electronic and vibrational properties of multi-layered PbI 2 crystals on the number of layers and focus on the electronic-band structure and the Raman spectrum.…

In the framework of four-band envelope-function formalism, developed earlier for spherical semiconductor nanocrystals, we study the electronic structure and optical properties of quantum-confined lead-salt (PbSe and PbS) nanowires (NWs)…

A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…

Hybrid quantum-classical algorithms have begun to leverage quantum devices to efficiently represent many-electron wavefunctions, enabling early demonstrations of molecular simulations on real hardware. A key prerequisite for scalable…

Using first-principles calculations, we systematically study the dissociation of O$_2$ molecules on different ultrathin Pb(111) films. Based on our previous work revealing the molecular adsorption precursor states for O$_2$, we further…

By performing density functional theory-based calculations, we investigate how hydrogen atom interacts with the surfaces of monolayer PbI2 and how one and two side hydrogenation modify its structural, electronic, and magnetic properties.…

Local structural and electronic properties of thin Pb(111) films grown on Si(111)7x7 surface are experimentally studied by means of low-temperature scanning tunneling microscopy and spectroscopy (STM/STS). It is shown that the visible…