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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.... -
Anomalously low vacancy formation energies and migration barriers at Cu/AlN i...
It is well known that interfaces in nanomaterials can act as ultra-fast short-circuit diffusion paths, as originating from local structural, chemical and/or electronic... -
Experimental and ab initio derivation of interface stress in nanomultilayered...
Interface stress is a fundamental descriptor for interphase boundaries and is defined in strict relation to the interface energy. In nanomultilayered coatings with their... -
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... -
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... -
First-principles thermodynamics of precipitation in aluminum-containing refra...
Materials for high-temperature environments are actively being investigated for deployment in aerospace and nuclear applications. This study uses computational approaches to... -
Proximity-induced Cooper pairing at low and finite energies in the gold Rashb...
Multi-band effects in superconducting heterostructures provide a rich playground for unconventional physics. We combine two complementary approaches based on density-functional... -
Infrared-active phonons in one-dimensional materials and their spectroscopic ...
Dimensionality provides a clear fingerprint on the dispersion of infrared-active, polar-optical phonons. For these phonons, the local dipoles parametrized by the Born effective... -
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... -
Dynamics of the charge transfer to solvent process in aqueous iodide
Charge-transfer-to-solvent states in aqueous halides are ideal systems for studying the electron-transfer dynamics to the solvent involving a complex interplay between... -
Ambipolar charge transfer of larger fullerenes enabled by the modulated surfa...
A detailed understanding of how molecules interact with two-dimensional materials, particularly concerning energy level alignment and charge transfer processes, is essential to... -
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... -
Accelerating GW calculations through machine learned dielectric matrices
The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the... -
Accelerating GW calculations through machine learned dielectric matrices
The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the... -
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... -
Long-range electrostatic contribution to the electron-phonon couplings and mo...
Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, including field effect transistors, solar cells, and transparent... -
Asymmetric elimination reaction on chiral metal surfaces
The production of enantiopure materials and molecules is of uttermost relevance in research and industry in numerous contexts, ranging from non-linear optics to asymmetric... -
Graphene Nanoribbons Derived From Zigzag Edge-Encased Poly(para-2,9-dibenzo[b...
In a recent work, we demonstrated the bottom-up on-surface synthesis of poly(para-dibenzo[bc,kl]-coronenylene) , a zigzag edge-encased analog of poly(para-phenylene), and its...
