-
Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr₃ perovs...
Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall... -
Band gap of atomically precise graphene nanoribbons as a function of ribbon l...
The record contains the theoretical data supporting a recent publication where we discuss the band gap of finite armchair graphene nanoribbons with a width of seven rows of... -
Topological frustration induces unconventional magnetism in a nanographene
The chemical versatility of carbon imparts manifold properties to organic compounds, where magnetism remains one of the most desirable but elusive. Polycyclic aromatic... -
Influence of the hBN dielectric layers on the quantum transport properties of...
An ab initio study of the coupled electrons and phonon transport properties of MoS2-hBN devices. A comparison of the device characteristics when hBN is treated as a perfectly... -
Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr₃ perovs...
Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall... -
Overcoming steric hindrance in aryl-aryl homocoupling via on-surface copolyme...
On‐surface synthesis is a unique tool for growing low‐dimensional carbon nanomaterials with precise structural control down to the atomic level. One of the most applied... -
First-principles calculation of electron-phonon coupling in doped KTaO₃
Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO3 single crystals, we calculate the electron-phonon... -
First-principles calculation of electron-phonon coupling in doped KTaO₃
Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO₃ single crystals, we calculate the electron-phonon... -
First-principles calculation of electron-phonon coupling in doped KTaO₃
Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO3 single crystals, we calculate the electron-phonon... -
On-surface synthesis of polyazulene with 2,6-connectivity
Azulene, the smallest neutral nonalternant aromatic hydrocarbon, serves not only as a prototype for fundamental studies but also as a versatile building block for functional... -
Structure and energetics of dye-sensitized NiO interfaces in water from ab-in...
The energy level alignment across solvated molecule/semiconductor interfaces is a crucial property for the correct functioning of dye-sensitized photo-electrodes, where,... -
First-principles and experimental characterization of the electronic and opti...
Doped alkaline-earth chalcogenides are interesting photoluminescent materials for opto-electronic applications. It is crucial to have an extended knowledge about the undoped... -
Zero-point renormalization of the bandgap, mass enhancement, and spectral fun...
Verification and validation of methods and first-principles software are at the core of computational solid-state physics but are too rarely addressed. We compare four... -
JuCLS database of core-level shifts from all-electron density functional theo...
We present the JuCLS (Jülich core-level shifts) database which collects first principles calculations of core-level binding energies and core-level shifts (also known as... -
Density functional perturbation theory for one-dimensional systems: implement...
The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology.... -
On-Surface Synthesis of a Non-Planar Porous Nanographene
In a recent publication we demonstrated the on surface synthesis of a porous nanographene and we characterized its electronic properties combining spectroscopy experiments to... -
Internal consistency of multi-tier GW+EDMFT
The multi-tier GW+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it... -
Automated all-functionals infrared and Raman spectra
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture... -
Automated all-functionals infrared and Raman spectra
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture... -
Effects of spin-orbit coupling and thermal expansion on the phonon-limited re...
Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity,...
