46 citations · 71 across the 6 of their papers we have counts for
10 papers · 1 filter
Predicting core-level X-ray photoemission spectra of oxide surfaces from first principles -- a case study for SnO
Wenxuan Cai, Stefan Kucharski, Chris Blackman +2
X-ray photoemission spectroscopy (XPS) is a powerful technique to gain insight into the chemical properties of oxide surfaces. However, the interpretation of XPS spectra is notorio…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Combining the -Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids
Juhan Matthias Kahk, Johannes Lischner
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the -Self-Consistent-Field method bas…
Combining time-dependent density functional theory and the SCF approach for accurate core-electron spectra
Marcus Annegarn, Juhan Matthias Kahk, Johannes Lischner
Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely…
Plasmon-induced hot carriers from interband and intraband transitions in large noble metal nanoparticles
Hanwen Jin, Juhan Matthias Kahk, Dimitrios A. Papaconstantopoulos +2
Hot electrons generated from the decay of localized surface plasmons in metallic nanostructures have the potential to transform photocatalysis, photodetection and other optoelectro…
Layer-Resolved Many-Electron Interactions in Delafossite PdCoO2 from Standing-Wave Photoemission Spectroscopy
Qiyang Lu, Henrique Martins, J. Matthias Kahk +7
When a three-dimensional material is constructed by stacking different two-dimensional layers into an ordered structure, new and unique physical properties can emerge. An example i…