252 citations · 554 across the 42 of their papers we have counts for
10 papers · 1 filter
Polaron-induced band renormalization due to linear and quadratic electron-phonon coupling
Pablo García Risueño, Dmitrii Nabok, Qiang Fu +1
We present a novel approach to electron-lattice interaction beyond the linear-coupling regime. Based on the solution of a Holstein-Peierls-type model, we derive explicit analytical…
Hybrid Organic-Inorganic Perovskites as Promising Substrates for Pt Single-Atom Catalysts
Qiang Fu, Claudia Draxl
Single-atom catalysts (SACs) combine the best of two worlds by bridging heterogeneous and homogeneous catalysis. The superior catalytic properties of SACs, however, can hardly be e…
Electronic and optical excitations at the pyridine/ZnO(100) hybrid interface
Olga Turkina, Dmitrii Nabok, Andris Gulans +2
By combining all-electron density-functional theory with many-body perturbation theory, we investigate a prototypical inorganic/organic hybrid system, composed of pyridine molecule…
Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride
Wahib Aggoune, Caterina Cocchi, Dmitrii Nabok +3
With the example of hexagonal boron nitride, we demonstrate how the character of electron-hole (e-h) pairs in van der Waals bound low-dimensional systems is driven by layer stackin…
Fingerprints of stacking order in graphene layers from ab initio second-order Raman spectra
Albin Hertrich, Caterina Cocchi, Pasquale Pavone +1
We present an \textit{ab initio} study based on density-functional theory of first- and second-order Raman spectra of graphene-based materials with different stacking arrangements…
The LDA-1/2 method applied to atoms and molecules
Ronaldo Rodrigues Pela, Andris Gulans, Claudia Draxl
The LDA-1/2 method has proven to be a viable approach for calculating band gaps of semiconductors. To address its accuracy for finite systems, we apply LDA-1/2 to atoms and the mol…