3 papers
cond-mat.mtrl-sci2025
Dynamic Screening Effects on Auger Recombination in Metal-Halide Perovskites
Utkarsh Singh, Sergei I. Simak
The performance of modern light-emitting technologies, from lasers to LEDs, is limited by nonradiative losses, with Auger recombination being the dominant channel at device-relevan…
cond-mat.mtrl-sci2025
Halogen Chains with One-Dimensional Semi-Metallic Electronic Structure and Peierls Physics in Polymorphs of Na4X5 (X = I, Br, Cl) Compounds
Yuqing Yin, Nityasagar Jena, Florian Knoop +16
Since the pioneering works of Peierls, one-dimensional materials have attracted great attention. Still, the synthesis of truly monoatomic chains remains elusive. In this study, we…
cond-mat.mtrl-sci2025
Machine Learning for Improved Density Functional Theory Thermodynamics
Sergei I. Simak, Erna K. Delczeg-Czirjak, Olle Eriksson
The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stab…