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

We report simulations of submonolayer epitaxial growth using a continuum phase field model. The island density and the island size distribution both show scaling behavior. When the capillary length is small, the island size distribution is…

We calculate exactly, using finite size techniques, the quantum mechanical and many-body effects to the self-capacitance of a spherical quantum dot in the regime of extreme confinement, where the radius of the sphere is much smaller than…

This work concerns \emph{ab initio} calculations of the complete potential energy curve and spectroscopic constants for the ground state $X^1\Sigma_g^+$ of the beryllium dimer, Be$_2$. High accuracy and reliability of the results is one of…

We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…

In this paper we present new parameters of the TB-SMA interatomic potentials for the Pt/Cu(111) surface alloy. The parameters are fitted using both the experimental and {\it ab initio} data. The potentials reproduce not only the bulk…

Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and…

We calculate the energy bands for graphene monolayers when electrons move through a periodic electrostatic potential in the presence of a uniform perpendicular magnetic field. We clearly demonstrate the quantum fractal nature of the energy…

Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…

Recently, Lee et al. reported the experimental discovery of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) (arXiv:2307.12008, arXiv:2307.12037). Remarkably, the superconductivity persists up to 400 K…

Tuning a material to the cusp between two distinct ground states can produce exotic physical properties, unlike those in either of the neighboring phases. The prospect of designing a model experimental system to capture such behavior is…

We analyze a data set comprising 370 GW band structures composed of 61716 quasiparticle (QP) energies of two-dimensional (2D) materials spanning 14 crystal structures and 52 elements. The data results from PAW plane wave based one-shot…

Deposition/removal of metal atoms on the hex reconstructed (100) surface of Au, Pt and Ir should present intriguing aspects, since a new island implies hex -> square deconstruction of the substrate, and a new crater the square -> hex…

The BCS results for the superconducting gap $\Delta$ and $T_C$ are obtained from a one-particle model. Superconductivity appears when the electronic energy gains of the band structure surpass the energy needed for atomic vibrations or…

Spectroscopy of discrete Landau levels (LLs) in bulk-insulating three-dimensional topological insulators (3D TIs) in perpendicular magnetic field characterizes the Dirac nature of their surface states. Despite a number of studies…

A recent paper [Lee {\em et al.}, J. Korean Cryt. Growth Cryst. Techn. {\bf 33}, 61 (2023)] provides some experimental indications that Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O with $x\approx 1$, coined LK-99, might be a room-temperature…

Twelve two-dimensional group-IV monochalcogenide monolayers (SiS, SiSe, SiTe, GeS, GeSe, GeTe, SnS, SnSe, SnTe, PbS, PbSe, and PbTe) with a buckled honeycomb atomistic structure--belonging to symmetry group P3m1--and an out-of-plane…

In bulk materials superconductivity is remarkably robust with respect to non-magnetic disorder. In the two-dimensional limit however, the quantum condensate suffers from the effects produced by disorder and electron correlations which both…

Certain superposition states of the 1-D infinite square well have transient zeros at locations other than the nodes of the eigenstates that comprise them. It is shown that if an infinite potential barrier is suddenly raised at some or all…

Quantum materials constitute a novel category of substances wherein quantum effects and electron-electron (e-e) interactions give rise to unforeseen phenomena on a macroscopic scale. Of particular interest within the realm of quantum…

By means of first-principles calculations, we predict a new 2D QSH insulator in the porous allotrope of Bismuth monolayer, bismuthylene, its dynamics stability being confirmed by phonon spectrum and molecular dynamics simulations. The…