938 citations · 3.3k across the 112 of their papers we have counts for
115 papers
High-Throughput Photovoltaic Screening and Spacer-Dependent Shift Current in Two-Dimensional Hybrid Perovskites
Vikrant Chaudhary, Fu Li, Yue Zhao +5
High-throughput first-principles screening of structurally diverse two-dimensional hybrid organic-inorganic perovskites (2D HOIPs) provides a route to systematically explore their…
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
We present a comprehensive first-principles investigation of all symmetrically inequivalent low-index surfaces of -GaO, examining their structural properties and thermod…
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…
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…