相关论文: Band alignment at metal/ferroelectric interfaces: …

Recent experimental results demonstrate that in thin films ferroelectricity persists down to film thickness of a few unit cells. This finding opens an avenue for novel electronic devices based on ultathin ferroelectrics, but also raises…

Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic…

The interface between topological and normal insulators hosts metallic states that appear due to the change in band topology. While these topological states at a surface, i.e., a topological insulator-air/vacuum interface, have been studied…

The interfacial screening charge that arises to compensate electric fields of dielectric or ferroelectric thin films is now recognized as the most important factor in determining the capacitance or polarization of ultrathin ferroelectrics.…

In polar oxide interfaces phenomena such as conductivity, superconductivity, magnetism, one-dimensional conductivity and Quantum Hall states can emerge at the polar discontinuity. Combining controllable ferroelectricity at such interfaces…

To resolve the microscopic origin of magnetism in the Fe2O3/FeTiO3-system, we have performed density functional theory calculations taking into account on-site Coulomb repulsion. By varying systematically the concentration, distribution and…

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…

We present a novel technique for calculating the dielectric response of metal/insulator heterostructures. This scheme allows, for the first time, the fully first-principles calculation of the microscopic properties of thin-film capacitors…

Based on first-principles and model calculations we investigate the effect of polar interfaces on the ferroelectric stability of thin-film ferroelectrics. As a representative model, we consider a TiO2-terminated BaTiO3 film with LaO…

Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…

A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…

Bent band structures have been empirically described in ferroelectric materials to explain the functioning of recently developed ferroelectric tunneling junction and photovoltaic devices. This report presents experimental evidence for…

Ferroelectric domain walls are boundaries between regions with different polarization orientations in a ferroelectric material. Using first principles calculations, we characterize all different types of domain walls forming on…

A theory is constructed for dense ionic solutions near charged planar walls that is valid for strong inter-ionic correlations. This theory predicts a fluctuation-induced, first-order transition and spontaneous charge density ordering at the…

Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the…

Interplay of spin, charge, orbital and lattice degrees of freedom in oxide heterostructures results in a plethora of fascinating properties, which can be exploited in new generations of electronic devices with enhanced functionalities. The…

Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more…

Inorganic perovskite oxide ferroelectrics have recently generated substantial interest for photovoltaic applications; however, existing materials suffer from excessive electronic band gaps and insufficient electric polarization. The recent…

A theoretical study of the band gap reduction under tensile stress is performed and validated through experimental measurements. First-principles calculations based on density functional theory (DFT) are performed for uniaxial stress…

The recent observation of a ferroelectric-like structural transition in metallic LiOsO$_3$ has generated a flurry of interest in the properties of polar metals. Such materials are thought to be rare because free electrons screen out the…