Related papers: Fermi level alignment in molecular nanojunctions a…
We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Thicknesses-dependent performance of metal-two-dimensional (2D) semiconductor junctions (MSJ) in electronics/optoelectronics have attracted increasing attention, but till present, people have little knowledge about the micro-mechanism of…
We study the impact of electrode band structure on transport through single-molecule junctions by measuring the conductance of pyridine-based molecules using Ag and Au electrodes. Our experiments are carried out using the scanning tunneling…
We generalize Nozi\`eres' Fermi-liquid theory for the low-energy behavior of the Kondo model to that of the single-impurity Anderson model. In addition to the electrons' phase shift at the Fermi energy, the low-energy Fermi-liquid theory is…
Understanding and controlling the energy level alignment at interfaces between lead halide perovskites and electron transport layers is crucial for optimizing charge extraction by minimizing recombination losses in high-efficiency…
It is generally believed that there is a correspondence between the topological charge of nodal points or lines and the presence of Fermi arcs. Using a $\mathcal{P}\mathcal{T}$-invariant system as an example, we demonstrate that this…
Layered cobaltates embody novel realizations of correlated quantum matter on a spin-1/2 triangular lattice. We report a high-resolution systematic photoemission study of the insulating cobaltates (Na1/2CoO2 and K1/2CoO2). Observation of…
We address the origin of the recently discovered close correspondence between the charge ordering wave vectors and the momentum-space separation between the tips of the Fermi arcs seen in angle-resolved photoemission measurements in…
We consider a model of a molecular junction made of BDT (benzene dithiol) molecule trapped between two Au(100) leads. Using the ab initio approach implemented in the SIESTA package we look for the optimal configuration of the molecule as a…
Angle-resolved photoemission spectra of alkali metals exhibit a puzzling, non-dispersing peak in the apparent density of states near the Fermi energy. We argue that the holes left behind a significant fraction of photoejected electrons are…
We explore the physical properties of a unified microscopic theory for the coexistence of superconductivity and charge density waves in two-dimensional transition metal dichalcogenides. In the case of particle-hole symmetry the elementary…
We investigate the effects of lateral interactions on the conductance of two molecules connected in parallel to semi-infinite leads. The method we use combines a Green function approach to quantum transport with density functional theory…
Following recently published study of Prezhdo and coworkers (JPC Letters, 2014, 5, 4129-4133), we report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density…
The earlier theory [1] of the quantum phase transitions related to the change of the Fermi Surface Topology (FST) is advanced. For such transitions the Fermi surface as a quantum critical manifold determined by the Lee-Yang zeros, the order…
Metal-string complexes in the quasi-1D framework may play an important role in molecular electronics by serving not only as nanoscale interconnects but also as active functional elements for nanoelectronic devices. However, because of the…
We construct minimal electronic models for a newly discovered superconductor LaO$_{1-x}$F$_x$BiS$_2$ ($T_c=$ 10.6K) possessing BiS$_2$ layers based on first principles band calculation. First, we obtain a model consisting of two Bi $6p$ and…
The full three dimensional dispersion of the pi-bands, Fermi velocities and effective masses are measured with angle resolved photoemission spectroscopy and compared to first-principles calculations. The band structure by density-functional…
The arrested nanoscale phase separation in a two-band Hubbard model for strongly correlated charge carriers is shown to occur in a particular range in vicinity of the topological Lifshitz transition, where the Fermi energy crosses the…
The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium…