699 citations · 2.1k across the 24 of their papers we have counts for
4 papers · 1 filter
Temperature-transferable tight-binding model using a hybrid-orbital basis
Martin Schwade, Maximilian J. Schilcher, Christian Reverón Baecker +2
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are ty…
Delta Machine Learning for Predicting Dielectric Properties and Raman Spectra
Manuel Grumet, Clara von Scarpatetti, Tomáš Bučko +1
Raman spectroscopy is an important characterization tool with diverse applications in many areas of research. We propose a machine learning method for predicting polarizabilities w…
Correlated Anharmonicity and Dynamic Disorder Control Carrier Transport in Halide Perovskites
Maximilian J. Schilcher, David J. Abramovitch, Matthew Z. Mayers +3
Halide pervoskites are an important class of semiconducting materials which hold great promise for optoelectronic applications. In this work we investigate the relationship between…
Anharmonic Fluctuations Govern the Band Gap of Halide Perovskites
Stefan A. Seidl, Xiangzhou Zhu, Guy Reuveni +5
We determine the impact of anharmonic thermal vibrations on the fundamental band gap of CsPbBr, a prototypical model system for the broader class of halide perovskite semicondu…