Related papers: Quantum Size Effects in Pb/Si(111) Thin Films from…
An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…
The electronic and geometric properties of bulk fcc delta-plutonium and the quantum size effects in the surface energies and the work functions of the (001) ultra thin films (UTF) up to 7 layers have been investigated with periodic density…
Most recently, orbital-selective quantum well states of $d$ electrons have been experimentally observed in SrVO$_3$ ultrathin films [K. Yoshimatsu et. al., Science 333, 319 (2011)] and SrTiO$_3$ surfaces [A. F. Santander-Syro et. al.,…
Quantum manifestations of various properties of metallic thin films by quantum size effect (QSE) have been studied intensively. Here, using first-principles calculations, we show quantum manifestation in dielectric properties of Al(111)…
Using first-principles density-functional theory (DFT) calculations, we investigate the 4/3-monolayer structure of Pb on the Si(111) or Ge(111) surface within the two competing structural models termed the H$_3$ and T$_4$ structures. We…
Several models of oxygenated and hydrogenated surfaces of Si quantum wells and Si nanocrystals of variable shapes have been constructed in order to assess curvature effects on energy gaps due to the three Si-suboxides. Si-suboxides in…
A new type of quantum size effect (QSE) oscillations is predicted for films with a relatively large correlation radius of surface inhomogeneities. The effect replaces usual QSE for random inhomogeneities with Gaussian and exponential power…
The quantum size effect (QSE) and strain effect are two key factors influencing the surface morphology of thin films, which can increase film surface roughness through QSE-induced thickness oscillation and strain-induced island formation,…
Bulk PbSnSe has a two-phase region or miscibility gap as the crystal changes from a Van der Waals-bonded orthorhombic 2D layered structure in SnSe-rich compositions to the related 3D-bonded rocksalt structure in PbSe-rich compositions with…
We present a comprehensive ab initio study of structural, electronic, lattice dynamical and electron-phonon coupling properties of the Bi(111) surface within density functional perturbation theory. Relativistic corrections due to spin-orbit…
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…
The presence of inherently strong spin-orbit coupling in bismuth, its unique layer-dependent band topology and high carrier mobility make it an interesting system for both fundamental studies and applications. Theoretically, it has been…
Recently, the quantum spin Hall effect has been predicted in (111)-oriented thin films of SnSe and SnTe topological crystalline insulators. It was shown that in these films the energy gaps in the two-dimensional band spectrum depend in an…
We use laser-based spin- and angle-resolved photoemission spectroscopy (laser-SARPES) with high-resolution, and experimentally determine, for the first time, the Rashba-parameters of quantum well states (QWSs) systematically changing with…
We have investigated the electronic structure of rare-earth tetraborides, $\textrm{RB}_{4}$, using first-principle electronic structure methods (DFT) implemented in Quantum Espresso (QE). In this article we have studied heather-to neglected…
The quantum size effect on the in-plane paramagnetic critical field in Pb nanofilms is investigated with the use of the spin-generalized Bogolubov-de Gennes equations. It is shown that the critical field oscillates as a function of the…
The present theoretical study focuses on the structural, electronic and thermoelectric properties of PbTe, PbSe and their ternary alloys PbSe$_{x}$Te$_{1-x}$, using the density functional theory (DFT) by the full potential linearised…
Ag(111) films were deposited at room temperature onto H-passivated Si(111)-(1x1) substrates, and subsequently annealed at 300 C. An abrupt non-reactive Ag/Si interface is formed, and very uniform non-strained Ag(111) films of 6-12…
An empirical $s_cp^3_a$ tight-binding (TB) model is applied to the investigation of electronic states in semiconductor quantum dots. A basis set of three $p$-orbitals at the anions and one $s$-orbital at the cations is chosen. Matrix…
Conductivity of quantized multilayer metal films is analyzed with an emphasis on scattering by rough interlayer interfaces. Three different types of quantum size effect (QSE) in conductivity are predicted. Two of these QSE are similar to…