Related papers: Fermi level alignment in single molecule junctions…
Band alignment, namely the prediction of band-edge positions of semiconductors and insulators in aqueous solutions, is an important problem in physics and chemistry. Such a prediction is especially challenging for structurally and…
We discuss the role of electronic correlations in the iron-based superconductor LiFeAs by studying the effects on band structure, mass enhancements, and Fermi surface in the framework of density functional theory combined with dynamical…
The atomic and electronic structure of the p-type transparent amorphous semiconductor CuI is calculated by ab-initio molecular dynamics. It is found to consist of a random tetrahedrally bonded network. The hole effective mass is found to be…
Topological insulators are of interest for many applications in electronics and optoelectronics, but harnessing their unique properties requires detailed understanding and control of charge injection at electrical contacts. Here we present…
It has been claimed that an impurity hopping between two sites in a metal can lead to non--Fermi liquid behavior if the bias between the two sites is tuned to zero. Here it is shown that several extra tunnelling processes are allowed; those…
Three-dimensional topological semimetals host a range of interesting quantum phenomena related to band crossing that give rise to Dirac or Weyl fermions, and can be potentially engineered into novel quantum devices. Harvesting the full…
For three-dimensional non-interacting multi-band metals, we show that important information about the shape and the quantum geometry of Fermi surfaces is encoded in the subleading logarithmic term of bipartite charge fluctuations. This…
Recent studies have revealed that the quantum geometry of electronic bands determines the electromagnetic properties of non-interacting insulators and semimetals. However, the role of quantum geometry in the optical responses of interacting…
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. We perform $G_0W_0$ calculations to determine the…
We study how the Fermi energy of a graphene monolayer separated from a conducting substrate by a dielectric spacer depends on the properties of the substrate and on an applied voltage. An analytical model is developed that describes the…
By means of full-potential all-electron density-functional theory and many-body perturbation theory, we compute the band alignment at a prototypical hybrid inorganic/organic interface. The electronic properties of a model system built of…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
The precise controllability of the Fermi level is a critical aspect of quantum materials. For topological Weyl semimetals, there is a pressing need to fine-tune the Fermi level to the Weyl nodes and unlock exotic electronic and…
We review recent experimental results on the metal-insulator transition and low-density phases in strongly-interacting, low-disordered Si-based two-dimensional electron systems. Special attention is given to the metallic state in…
We report a study of the Fermi surface of the chiral semimetal CoSi and its relationship to a network of multifold topological crossing points,Weyl points, and topological nodal planes in the electronic band structure. Combining quantum…
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…
Electronic states near a square Fermi surface are mapped onto quantum chains. Using boson-fermion duality on the chains, the bosonic part of the interaction is isolated and diagonalized. These interactions destroy Fermi liquid behavior.…
Electronic band structures and the Fermi energy provide essential information for understanding the electronic properties of solids. In semiconductors, the Fermi energy level is determined by the donor and acceptor concentrations. For…
A formalism is proposed to study the electron tunneling between extended states, based on the spin-boson Hamiltonian previously used in two-level systems. It is applied to analyze the out--of--plane tunneling in layered metals considering…
Estimating the relative alignment between the frontier molecular orbitals that dominates the charge transport through single-molecule junctions represents a challenge for theory. This requires approaches beyond the widely employed framework…