相关论文: Surface Van Hove Singularity Enabled Efficient Cat…
Materials carrying topological surface states (TSS) provide a fascinating platform for the hydrogen evolution reaction (HER). Based on systematic first-principles calculations for $A_3 B$ ($A$ = Ni, Pd, Pt; $B$ = Si, Ge, Sn), we propose…
Vanadium disulfide (VS_{2}) attracts elevated interests for its charge-density wave (CDW) phase transition, ferromagnetism, and catalytic reactivity, but the electronic structure of monolayer has not been well understood yet. Here we report…
Recently, layered kagome metals AV$_3$Sb$_5$ (A = K, Rb, and Cs) have emerged as a fertile platform for exploring frustrated geometry, correlations, and topology. Here, using first-principles and mean-field calculations, we demonstrate that…
The three band structure of the extended Emery model for the copper-oxide layered materials is analyzed for all the values of the effective tight-binding parameters. The model is characterized by the Cu-O site energy splitting, the Cu-O…
We have reproduced band structure calculations from the literature and have used them to analyze in detail the energy landscape around the Fermi level. We found three Van Hove singularities, two below (-230, -54 meV) and one above the Fermi…
Hydrogen activation is a key elementary step in catalytic hydrogenation. In heterogeneous catalysis, it usually proceeds through dissociative adsorption on metal nanoparticles followed by surface diffusion or spillover, whereas homogeneous…
The nature of the coupling leading to superconductivity in layered materials such as high-Tc superconductors and graphite intercalation compounds (GICs) is still unresolved. In both systems, interactions of electrons with either phonons or…
It is shown that the square-root Van Hove singularity in the density of states (DOS), associated with extended saddle-point features in the electronic spectra of cuprates, leads to a nonmonotonic dependence of Tc on the position of the…
We theoretically show that in the presence of conventional or higher order van Hove singularities(VHS), the bare finite momentum pairing, also known as the pair density wave (PDW), susceptibility can be promoted to the same order of the…
We investigate the relationship between the K-edge fine structure of isolated single-wall carbon nanotubes (SWCNTs) and the Van Hove singularities (VHSs) in the conduction band density of states. To this end, we model X-ray absorption…
Strong singularities in the electronic density of states amplify correlation effects and play a key role in determining the ordering instabilities in various materials. Recently high order van Hove singularities (VHSs) with diverging…
Density functional theory (DFT) can be quite advantageous in advancing the field of catalysis because of the microscopic insights it provides, and thus can guide experimental searches of novel catalysts. Several recent works have…
Recent experimental data for the overdoped LSCO have firmly established the properties which characterize the transition between the superconducting and the Fermi liquid metallic phases. The thermodynamic response functions show a…
Using the continuum model for low energy non-interacting electronic structure of moir\'e van der Waals heterostructures developed by Bistritzer and MacDonald [1], we study the competition between spin, charge, and superconducting order in…
Two-dimensional (2D) Van Hove singularities (VHSs) associated with the saddle points or extrema of the energy dispersion usually show logarithmic divergences in the density of states (DOS). However, recent studies find that the VHSs…
A mechanism of self-organized one-dimensionality in correlated electron system coupled to optical phonon mode is proposed. It is found that a lattice vibration may compactify electron motion effectively to a one-dimensional space and…
We present a first-principles based multiscale modeling approach to heterogeneous catalysis that integrates first-principles kinetic Monte Carlo simulations of the surface reaction chemistry into a fluid dynamical treatment of the…
Metal-support interactions are frequently invoked to explain the enhanced catalytic activity of metal nanoparticles dispersed over reducible metal-oxide supports, yet the atomic scale mechanisms are rarely known. Here, we use scanning…
The single-layered ruthenate Sr$_2$RuO$_4$ is one of the most enigmatic unconventional superconductors. While for many years it was thought to be the best candidate for a chiral $p$-wave superconducting ground state, desirable for…
4Hb-TaS_2, a van der Waals superlattice comprising alternate stacked Ising superconducting 1H-TaS_2 and cluster Mott insulating 1T-TaS_2, exhibits emergent properties beyond those of its constituent layers. Notable phenomena include…