相关论文: Band alignment and charge transfer in complex oxid…

Motivated by recent experiments demonstrating the creation of atomically sharp interfaces between hexagonal sapphire and cubic SrTiO$_3$ with finite twist, we here develop and study a general electronic band theory for this novel class of…

I present a theory of electron dynamics in semiconductors with slowly varying composition. I show that the frequency-dependent conductivity, required for the description of transport and optical properties, can be obtained from a knowledge…

Multicomponent-multiband fluxes of spim-charge carriers, whose components propagate mixed and synchronously, with \emph{a priori} nonzero incoming amplitudes, do not obey the standard unitarity condition on the scattering matrix for an…

Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…

A simplified tight-binding description of the electronic structure is often necessary for complex studies of surfaces of transition metal compounds. This requires a self-consistent parametrization of the charge redistribution, which is not…

Conceptualization, theory, method developments and implementations are always of great importance and an interesting task to explore a new dimension in science and technology, which is highly solicited for various functional-driven…

State of the art quantum transport models for semiconductor nanodevices attribute negative (positive) unit charges to states of the conduction (valence) band. Hybrid states that enable band-to-band tunneling are subject to interpolation…

We investigate equilibrium and non-equilibrium charge-transfer processes by performing high-resolution transport spectroscopy. Using electrostatically defined quantum dots for energy-selective emission and detection, we achieved…

Charge-ordering phenomena have been highly topical over the last few years. A phase transition towards a charge ordered state has been observed experimentally in several classes of materials. Among them, many studies have been devoted to…

Charge redistribution at interfaces is crucial for electronic applications of high-Tc superconductors, since the band structure is modified on a local scale. We address the normal-state electronic structure of YBa2Cu3O7 (YBCO) at an…

The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary…

Interfacial charge transfer plays an essential role in establishing the relative alignment of the metal Fermi level and the energy bands of organic semiconductors. While the details remain elusive in many systems, this charge transfer has…

Energy band realignment at the interfaces between materials in heterostructures can give rise to unique electronic characteristics and non-trivial low-dimensional charge states. In a homojunction of monolayer and multilayer MoS$_2$, the…

Understanding how the electronic structure of electrodes influences electrocatalytic reactions has been a longstanding topic in the electrochemistry community, with predominant attention paid to metallic electrodes. In this work, we present…

Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…

Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…

Band alignment between two materials is of fundamental importance for multitude of applications. However, density functional theory (DFT) either underestimates the bandgap - as is the case with local density approximation (LDA) or…

We investigate optimal band structures in band-converged systems to achieve high zT using numerical calculations based on a virtual spectral conductivity model. We consider a two parabolic band system, in which multiple band parameters can…

Charge redistribution at high-Tc superconductor interfaces and grain boundaries on the one hand is problematic for technological application. On the other hand, it gives rise to a great perspective for tailoring the local electronic states.…

The phase diagram of model Mott-insulator--band-insulator heterostructures is studied using the semiclassical approximation to the dynamical-mean-field method as a function of thickness, coupling constant, and charge confinement. An…