57 citations · 276 across the 17 of their papers we have counts for
15 papers · 1 filter
Flexoelectric Polarization in Wrinkled Janus Transition-Metal Dichalcogenide Monolayers
Stefan Velja, Surender Kumar, Domenico Corona +1
Strain-gradient engineering via out-of-plane wrinkling offers a powerful route to tune electronic and electromechanical properties in two-dimensional (2D) materials. Here, we syste…
Symmetry-Based Design Rules for Second-Harmonic Generation in Stacked and Twisted MoS2 Bilayers
Sumanti Patra, Caterina Cocchi
Understanding how stacking controls the nonlinear optical response of two-dimensional materials is key to designing van der Waals heterostructures with tailored functionalities. He…
Interface Symmetry and Electrostatic Stabilization of Strain-Resilient Janus Heterobilayers for Flexible Piezotronics
Surender Kumar, Mostafa Torkashvand, Stefan Velja +1
The electronic structure of conventional two-dimensional transition metal dichalcogenides (TMDs) is highly sensitive to lattice deformation, often leading to indirect-to-direct ban…
X-ray absorption spectroscopy of oligothiophene crystals from many-body perturbation theory
Konstantin Lion, Caterina Cocchi, Claudia Draxl
We present an x-ray absorption spectroscopy study from the carbon , sulfur , and sulfur edges of crystalline oligothiophenes of varying length, i.e., bithiophene (2…
Bethe-Salpeter equation for absorption and scattering spectroscopy: Implementation in the code
Christian Vorwerk, Benjamin Aurich, Caterina Cocchi +1
The Bethe-Salpeter equation for the electron-hole correlation function is the state-of-the-art formalism for optical and core spectroscopy in condensed matter. Solutions of this eq…
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…
Exciting core-level spectroscopy
Claudia Draxl, Caterina Cocchi
We delineate an ab initio approach for obtaining x-ray absorption spectra as provided by many-body perturbation theory, together with its realization within an all-electron framewo…
Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactions
Caterina Cocchi, Thomas Moldt, Cornelius Gahl +2
In a joint theoretical and experimental work the optical properties of azobenzene-functionalized self-assembled monolayers (SAMs) are studied at different molecular packing densiti…
Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles
Christian Vorwerk, Caterina Cocchi, Claudia Draxl
We present an ab initio study of core excitations of solid-state materials focussing on the role of electron-hole correlation. In the framework of an all-electron implementation of…
Atomic signatures of local environment from core-level spectroscopy in -GaO
Caterina Cocchi, Hannes Zschiesche, Dmitrii Nabok +6
We present a joint theoretical and experimental study on core-level excitations from the oxygen edge of -GaO. A detailed analysis of the electronic structure reveals…
Polymorphism in -sexithiophene crystals: Relative stability and transition path
Bernhard Klett, Caterina Cocchi, Linus Pithan +2
We present a joint theoretical and experimental study to investigate polymorphism in -sexithiophene (6T) crystals. By means of density-functional theory calculations, we clarify…
LayerOptics: Microscopic modeling of optical coefficients in layered materials
Christian Vorwerk, Caterina Cocchi, Claudia Draxl
Theoretical spectroscopy is a powerful tool to describe and predict optical properties of materials. While nowadays routinely performed, first-principles calculations only provide…
Optical spectra from molecules to crystals: Insight from many-body perturbation theory
Caterina Cocchi, Claudia Draxl
Time-dependent density-functional theory (TDDFT) often successfully reproduces excitation energies of finite systems, already in the adiabatic local-density approximation (ALDA). H…