From the 1 of 13 linked papers with an AI index.
13 papers
Electronic structure, band offset, and interface electron population of the LaInO/BaSnO system
G. Hoffmann, A. A. Riaz, C. Kalha +7
Perovskite oxides and their heterostructures exhibit a wide range of functional properties. Among these materials, BaSnO/LaInO heterostructures form high-mobility two-dimen…
Structure and thermodynamic stability of -GaO surfaces
Konstantin Lion, Claudia Draxl
The paper uses density‑functional theory to study the structures and thermodynamic stability of various low‑index β‑Ga₂O₃ surfaces, analyzing how surface composition and under‑coor…
Disentangling Electronic and Lattice Contributions to Transient Absorption in Metal Halide Perovskites: A First-Principles Study of CH3NH3PbBr3
Lu Qiao, Ronaldo Rodrigues Pela, Claudia Draxl
Soft lattices combined with strong electron-phonon coupling in metal halide perovskites result in a complex interplay between electronic and lattice degrees of freedom. This interp…
First-principles description of pumped inelastic X-ray scattering: example of K-edge RIXS in graphite
Elias Richter, Benedikt Maurer, Claudia Draxl
We present an framework for predicting resonant inelastic X-ray scattering (RIXS) in optically pumped materials. Our methodology is based on the Kramers-Heisen…
-GaO(001) surface reconstructions from first principles and experiment
Konstantin Lion, Piero Mazzolini, Kingsley Egbo +4
We present a comprehensive investigation of reconstructions on -GaO(001) combining first-principles calculations with experimental observations. Using ab initio atomist…
pynxtools: A Python framework for generating and validating NeXus files in experimental data workflows
Sherjeel Shabih, Lukas Pielsticker, Florian Dobener +19
Scientific data across physics, materials science, and materials engineering often lacks adherence to FAIR principles (Barker et al., 2022; Jacobsen et al., 2020; M. D. Wilkinson e…