407 citations · 2.7k across the 50 of their papers we have counts for
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Determination of acoustic phonon anharmonicities via second-order Raman scattering in CuI
Ron Hildebrandt, Michael Seifert, Janine George +5
We demonstrate the determination of anharmonic acoustic phonon properties via second-order Raman scattering exemplarily on copper iodide single crystals. The origin of multi-phonon…
Transfer learning on large datasets for the accurate prediction of material properties
Noah Hoffmann, Jonathan Schmidt, Silvana Botti +1
Graph neural networks trained on large crystal structure databases are extremely effective in replacing ab initio calculations in the discovery and characterization of materials. H…
First-principles insight in structure-property relationships of hexagonal Si and Ge polytypes
Martin Keller, Abderrezak Belabbes, Jürgen Furthmüller +2
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagon…
Effects of hole doping on the electronic and optical properties of transparent conducting copper iodide
Michael Seifert, Miguel A. L. Marques, Silvana Botti
Zincblende copper iodide has been attracting growing interest as p-type semiconductor for applications in transparent electronics and transparent thermoelectrics. A key step toward…
Favorable band alignment for photocatalysis at the strontium germanate interface with silicon
Tomáš Rauch, Pavel Marton, Silvana Botti +1
Photocatalytic water splitting is a promising strategy for large-scale clean energy production. However, efficient and low-cost solid-state photocatalysts are still lacking. We pre…
Large-scale machine-learning-assisted exploration of the whole materials space
Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang +5
Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures.…