相关论文: Surface Van Hove Singularity Enabled Efficient Cat…

We have investigated the vanadium-based Kagome metal YbV$_3$Sb$_4$ using density functional theory (DFT) combined with the Wannier function analysis. We explore the electronic properties, de Haas-van Alphen (dHvA) effect and Fermi surface.…

The field of single atom catalysis (SAC) has expanded greatly in recent years. While there has been much success developing new synthesis methods, a fundamental disconnect exists between most experiments and the theoretical computations…

The band structure of graphene exhibits van Hove singularities (VHS) at doping x=+- 1/8 away from the Dirac point. Near the VHS, interactions effects, enhanced due to the large density of states, can give rise to various many-body phases at…

A van Hove singularity (VHS) often significantly amplifies the electronic instability of a crystalline solid, including correlation-induced phenomena such as Hund's metallicity. We perform a systematic study on the interplay between Hund's…

We present optical measurements of the transition metal dichalcogenide PdTe$_{2}$. The reflectivity displays an unusual temperature and energy dependence in the far-infrared, which we show can only be explained by a collapse of the…

Understanding the fundamental mechanisms of single-atom catalysis (SAC) is important to design systems with improved performance and stability. This is problematic, however, because single-atom active sites are extremely difficult to…

In two dimensions the non-interacting density of states displays a Van Hove singularity (VHS) which introduces an intrinsic electron-hole asymmetry, absent in three dimensions. We show that due to this VHS the strong-coupling analysis of…

To understand the alkali-metal-dependent material properties of recently discovered $A$V$_{3}$Sb$_{5}$ ($A$ = K, Rb, and Cs), we conducted a detailed electronic structure analysis based on first-principles density functional theory…

We prove regularity properties of the self-energy, to all orders in perturbation theory, for systems with singular Fermi surfaces which contain Van Hove points where the gradient of the dispersion relation vanishes. In this paper, we show…

The catalytic reduction of $\mathrm{CO_{2}/CO}$ is an appealing approach for reducing greenhouse gas concentrations while also producing renewable energy. We used two-dimensional transitional metal carbides known as Mxenes as the most…

Comprehensive studies of the electronic states of Ir 5d and Te 5p have been performed to elucidate the origin of the structural phase transition in IrTe2 by combining angle-resolved photoemission spectroscopy and resonant inelastic X-ray…

We propose a non-Hermitian (NH) interface system formed between two NH nodal line semimetals driven by optical fields as a platform for generation and tailoring of higher-order van Hove singularities (VHS). Through an analytical analysis of…

Kagome metals with van Hove singularities near the Fermi level can host intriguing quantum phenomena such as chiral loop currents, electronic nematicity, and unconventional superconductivity. However, to our best knowledge, unconventional…

Tantalum diselenide (TaSe2) is an exciting material that hosts charge density wave order (CDW) and superconductivity. Thus, providing a playing field for examining the interactions of fundamental electronic quantum states in materials.…

One of interesting open questions for the high transition temperature (Tc) superconductivity in sulfur hydrides is why high pressure phases of H3S have extremely high Tc's. Recently, it has been pointed out that the presence of the van Hove…

We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representative of technological CO oxidation (~1 atm, 300-600 K) we…

An unusual quasi-two-dimensional heavy band mass van Hove singularity (vHs) lies very near the Fermi energy in MgCNi3, recently reported to superconduct at 8.5 K. This compound is strongly exchange enhanced and is unstable to ferromagnetism…

The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…

We present realistic multiband calculations of scanning tunneling spectra in Bi_{2}Sr_{2}CaCu_{2} O_{8+\delta} over a wide doping range. Our modeling incorporates effects of a competing pseudogap and pairing gap as well as effects of strong…

The diversity of emergent phenomena in quantum materials often arises from the interplay between different physical energy scales or broken symmetries. Cooperative interactions among them are rare; however, when they do occur, they often…