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

We apply the approximate analytic methods to the investigation of the band structure of the asymmetric Hubbard model where the chemical potentials and electron transfer parameters depend on the electron spin (type of quasiparticles). The…

High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe…

We present a model of charge transport in organic molecular semiconductors based on the effects of lattice fluctuations on the quantum coherence of the electronic state of the charge carrier. Thermal intermolecular phonons and librations…

Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only…

The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…

The competition between long-range and short-range interactions among holes moving in an antiferromagnet (AF), is studied within a model derived from the spin density wave picture of layered transition metal oxides. A novel numerical…

Charge migration (CM) is a coherent attosecond process that involves the movement of localized holes across a molecule. To determine the relationship between a molecule's structure and the CM dynamics it exhibits, we perform systematic…

Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…

Structural phase transitions and soft phonon modes pose a longstanding challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a first-principles approach to compute e-ph scattering and…

Ultrathin polymer-graphene heterostructures are promising materials for next generation optoelectronic and photovoltaic technologies, while the influence of the polymer's structural variation on interfacial charge transfer remains unclear.…

We develop a theoretical approach to study the transient dynamics and the time-dependent statistics for the Anderson-Holstein model in the regime of strong electron-phonon coupling. For this purpose we adapt a recently introduced…

The Schottky barrier of a metal-semiconductor junction is one of the key quantities affecting the charge transport in a transistor. The Schottky barrier height depends on several factors, such as work function difference, local atomic…

We use a quasi-Corbino sample geometry with independent contacts to different edge states in the quantum Hall effect regime to investigate a charge redistribution between cyclotron-split edge states at high imbalance. We also modify…

We present calculations of the charge density profile, subband occupancy and ellipsometry spectra of the electron gas at the LaAlO3/SrTiO3 interface. The calculations employ self-consistent Hartree and random phase approximations, a tight…

The radiation pattern of transmit antennas varies and fluctuates as receivers change their location, other objects move around, and due to the antenna design itself. In this paper, we demonstrate how this observation can be exploited to…

Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable…

We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…

Fast and accurate predictions of the spatiotemporal distributions of temperature are crucial to the multi-scale thermal management and safe operation of microelectronic devices. To realize it, an efficient semi-implicit Lax-Wendroff kinetic…

Long-range charge-transfer excitations pose a major challenge for time-dependent density functional approximations. We show that spin-symmetry-breaking offers a simple solution for molecules composed of open-shell fragments, yielding…

A new decoupling scheme is developed for the Hubbard model which provides a unified description of the spin-symmetric (paramagnetic metallic and insulating) phases as well as the broken-symmetry AFI phase. Independent of magnetic ordering,…