Related papers: Energy Level Alignment at Molecule-Metal Interface…

We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…

The correction of the self-interaction error (SIE) that is inherent to all standard density functional theory (DFT) calculations is an object of increasing interest. In this article we apply the very recently developed Fermi-orbital based…

Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…

Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…

The electron localization function (ELF) is a universal measure of electron localization that allows for, e.g., an effective characterization of physical bonds in molecular and solid state systems. In the context of the widely used…

First-principles calculations of polar semiconductor nanorods reveal that their dipole moments are strongly influenced by Fermi level pinning. The Fermi level for an isolated nanorod is found to coincide with a significant density of…

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…

A non-linear system governed by multi-spatial and multi-temporal physics scales cannot be fully understood with a single diagnostic, as each provides only a partial view, leading to information loss. Combining multiple diagnostics may also…

Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not…

We describe an efficient approximation for the electron-electron interaction in the determination of the low-energy effective interaction in multiband lattice systems. By using ideas for channel decomposition, form-factor expansion and the…

Model lattices such as the kagome and Lieb lattices have been widely investigated to elucidate the properties of interacting flat-band systems. While a quasicrystal does not have proper bands, the non-interacting density of states of…

Phase change alloys are used for non-volatile random access memories exploiting the conductivity contrast between amorphous and metastable, crystalline phase. However, this contrast has never been directly related to the electronic band…

Time- and angle-resolved extreme ultraviolet photoemission spectroscopy is used to study the electronic structure dynamics in BaFe$_2$As$_2$ around the high-symmetry points $\Gamma$ and $M$. A global oscillation of the Fermi level at the…

The electronic band structure of bulk ferromagnetic iron is explored by angle-resolved photoemission for electron correlation effects. Fermi surface cross-sections as well as band maps are contrasted with density functional calculations.…

A strong electron-phonon interaction in a metal increases the electron density of states in the vicinity of the Fermi energy dramatically. This phenomenon is called electron-phonon mass enhancement. In this paper the question is…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

The resistivity scaling of metals is a crucial limiting factor for further downscaling of interconnects in nanoelectronic devices that affects signal delay, heat production, and energy consumption. Here, we generalize a commonly considered…

Despite the enormous progress achieved during the past decade, nanoelectronic devices based on two-dimensional (2D) semiconductors still suffer from a limited electrical stability. This limited stability has been shown to result from the…

Accurate beam alignment is a critical challenge in XL-MIMO systems, especially in the near-field regime, where conventional far-field assumptions no longer hold. Although 2D grid-based codebooks in the polar domain are widely accepted for…

Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…