相关论文: Potential, core-level and d band shifts at transit…
Iron-based superconductors offer an ideal platform for studying topological superconductivity and Majorana fermions. In this paper, we carry out a comprehensive study of the band topology and topological surface states of a number of…
We have performed high resolution XPS experiments of the Ru(0001) surface, both clean and covered with well-defined amounts of oxygen up to 1 ML coverage. For the clean surface we detected two distinct components in the Ru 3d_{5/2} core…
We use ab initio local stress calculations to investigate layer-by-layer ab initio stress inside late transition metal (111) surfaces, focusing on the origin of stress on the surface top layer. It is found that the band shift on each…
The d-band center model of Hammer and N{\o}rskov is widely used in understanding and predicting catalytic activity on transition metal (TM) surfaces. Here, we demonstrate that this model is inadequate for capturing the complete catalytic…
Using angle-resolved photoemission spectroscopy, we show that the recently-discovered surface state on SrTiO$_{3}$ consists of non-degenerate $t_{2g}$ states with different dimensional characters. While the $d_{xy}$ bands have quasi-2D…
In transition-metal compounds, the transition-metal d electrons play an important role in their physical properties; however, the effects of the electron correlation between the ligand p electrons have not been clear yet. In this Letter,…
We investigated the electronic structures of the 5$d$ Ruddlesden-Popper series Sr$_{n+1}$Ir$_{n}$O$_{3n+1}$ ($n$=1, 2, and $\infty$) using optical spectroscopy and first-principles calculations. As 5$d$ orbitals are spatially more extended…
We have investigated the effects of structure change and electron correlation on SrTiO$_{3}$ single crystals using angle-resolved photoemission spectroscopy. We show that the cubic to tetragonal phase transition at 105$^\circ$K is…
Using density-functional-theory we study the electronic and structural properties of a monolayer of Cu on the fcc (100) and (111) surfaces of the late 4d transition metals, as well as a monolayer of Pd on Mo bcc(110). We calculate the…
First-principles calculations of the conventional and acoustic surface plasmons (CSPs and ASPs) on the (111) surfaces of Cu, Ag, and Au are presented. The effect of $s-d$ interband transitions on both types of plasmons is investigated by…
Surface adsorption, which is often coupled with surface dissolution, is generally unpredictable on alloys due to the complicated alloying and dissolution effects. Herein, we introduce the electronic gradient and cohesive properties of…
Transition metal trichalcogenides (TMTs), a family of van der Waals materials, have gained increasing interests from the discovery of magnetism in few-layer forms. Although TMTs with 3d transition metal elements have been studied…
{\it Surface-directed spinodal decomposition} (SDSD) is the kinetic interplay of phase separation and wetting at a surface. This process is of great scientific and technological importance. In this paper, we report results from a numerical…
Scanning tunneling spectroscopy (STS) allows to image single molecules decoupled from the supporting substrate. The obtained images are routinely interpreted as the square moduli of molecular orbitals, dressed by the mean-field…
We investigate the electronic structure of 4d transition metal oxides, CaRuO3 and SrRuO3. The analysis of the photoemission spectra reveals significantly weak electron correlation strength (U/W ~ 0.2) as expected in 4d systems and resolves…
The optical response of two-dimensional (2D) materials has been customarily calculated ab initio using plane waves and without separating the most important orbitals contributions. In the family of transition metal dichalcogenides (TMDC)…
The chemical bonding of adsorbate molecules on transition-metal surfaces is strongly influenced by the hybridization between the molecular orbitals and the metal d-band. The strength of this interaction is often correlated with the location…
Recently, a novel low-energy collective excitation has been predicted to exist at metal surfaces where a quasi two-dimensional (2D) surface-state band coexists with the underlying three-dimensional (3D) continuum. Here we present a model in…
Fermi-surface deformations in strongly correlated metals, in comparison to results from band-structure calculations, are investigated. We show that correlation-induced interband charge transfers in multi-orbital systems may give rise to…
We develop the concept of surface multifractality for localization-delocalization (LD) transitions in disordered electronic systems. We point out that the critical behavior of various observables related to wave functions near a boundary at…