Showing cond-mat.mtrl-sciShow all
3 papers · 1 filter
cond-mat.mtrl-sci2025
Design Rules for Optimizing Quaternary Mixed-Metal Chalcohalides
Pascal Henkel, Jingrui Li, Patrick Rinke
Quaternary mixed-metal M(II)2M(III)Ch2X3 chalcohalides are an emerging material class for photovoltaic absorbers that combines the beneficial optoelectronic properties of lead-base…
cond-mat.mtrl-sci2025
Efficient dataset generation for machine learning perovskite alloys
Henrietta Homm, Jarno Laakso, Patrick Rinke
Lead-based perovskite solar cells have reached high efficiencies, but toxicity and lack of stability hinder their wide-scale adoption. These issues have been partially addressed th…
cond-mat.mtrl-sci2024
Precision benchmarks for solids: G0W0 calculations with different basis sets
Maryam Azizi, Francisco A. Delesma, Matteo Giantomassi +10
The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfun…