相关论文: Surface and Image-Potential States on the MgB_2(00…
Although topological surface states are known to be robust against non-magnetic surface perturbations, their band dispersions and spatial distributions are still sensitive to the surface defects. Take Bi2Se3 as an example, we demonstrated…
Full-dimensional reactive potential energy surfaces (PESs) for the OCS$^+$ cation are constructed to describe S$^+$ loss in the electronic ground state and seven low-lying electronically excited states. High-level \textit{ab initio}…
Topological insulators host spin-polarized surface states born out of the energetic inversion of bulk bands driven by the spin-orbit interaction. Here we discover previously unidentified consequences of band-inversion on the surface…
We investigate the quasiparticle spectrum near surfaces in a two-dimensional system with d-density-wave order within a mean-field theory. For Fermi surfaces with perfect nesting for the ordering wave vector of the d-density-wave, a zero…
Topological insulators are attracting considerable interest due to their potential for technological applications and as platforms for exploring wide-ranging fundamental science questions. In order to exploit, fine-tune, control and…
We report that calculating the Gibbs free energy of the alpha-Al_2O_3 (0001) surfaces in equilibrium with a realistic environment containing both oxygen and hydrogen species is essential for obtaining theoretical predictions consistent with…
Topological aspects of surface states in semiconductors are studied by an adiabatic deformation which connects a realistic system and a decoupled covalent-bond model. Two topological invariants are focused. One is a quantized Berry phase,…
The results of calculations of the spatially-resolved density of states (DoS) in an S(F/N) bilayer are presented (S is a superconductor, F is a metallic ferromagnet, N is a normal metal) within quasiclassical theory in the dirty limit.…
The recent discovery of topologically protected surface states in the noncentrosymmetric $\alpha$-BiPd and the centrosymmetric $\beta$-Bi$_{2}$Pd has renewed the interest in the Bi-Pd family of superconductors. Here, we employ…
We combine linear and non-linear optical spectroscopy at 4K with ab initio calculations to study the electronic bandstructure of MoSe2 monolayers. In 1-photon photoluminescence excitation (PLE) and reflectivity we measure a separation…
A thin film technology compatible with multilayer device fabrication is critical for exploring the potential of the 39-K superconductor magnesium diboride for superconducting electronics. Using a Hybrid Physical-Chemical Vapor Deposition…
Quantum-confined electronic states such as quantum-well states (QWS) inside thin Pb(111) films and modified image-potential states (IPS) above the Pb(111) films grown on Si(111)7$\times$7 substrate were studied by means of low-temperature…
The electronic structure and magnetic properties of La_{1-x}A_{x}MnO_3 are investigated. It is assumed that, at the outermost layer, the environment of the Mn ions does not have cubic symmetry. The e_g orbitals are split and the double…
Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion \Delta Self-Consistent…
We study the density of states (DOS) in diffusive superconductors with pointlike magnetic impurities of arbitrary strength described by the Poissonian statistics. The mean-field theory predicts a nontrivial structure of the DOS with the…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
First Principles calculations are performed on the cubic bulk and its (001) surface of CsPbBr3 to reveal its electronic and optoelectronic properties. Various calculation schemes like GGA, GGA+SOC and the highly accurate modified Becke…
Higher resolution demands for semiconductor lithography may be fulfilled by higher numerical aperture (NA) systems. However, NAs more than the photoresist refractive index (~1.7) cause surface confinement of the image. In this letter we…
Using an ab-initio electronic structure method, I study the (111) surfaces of the half-metallic NiMnSb alloy. In all cases there is a very pronounced surface state within the minority gap which destroys the half-metallicity This state…
We study two-color surface solitons in two-dimensional photonic lattices with quadratic nonlinear response. We demonstrate that such parametrically coupled optical localized modes can exist in the corners or at the edges of a square…