690 citations · 1.6k across the 26 of their papers we have counts for
5 papers · 1 filter
The temperature-dependence of carrier mobility is not a reliable indicator of the dominant scattering mechanism
Alex M. Ganose, Junsoo Park, Anubhav Jain
The temperature dependence of experimental charge carrier mobility is commonly used as a predictor of the dominant carrier scattering mechanism in semiconductors, particularly in t…
Learned Force Fields Are Ready For Ground State Catalyst Discovery
Michael Schaarschmidt, Morgane Riviere, Alex M. Ganose +6
We present evidence that learned density functional theory (``DFT'') force fields are ready for ground state catalyst discovery. Our key finding is that relaxation using forces fro…
Band Versus Polaron: Charge Transport in Antimony Chalcogenides
Xinwei Wang, Alex M. Ganose, Seán R. Kavanagh +1
Antimony sulfide (Sb2S3) and selenide (Sb2Se3) are emerging earth-abundant absorbers for photovoltaic applications. Solar cell performance depends strongly on charge carrier transp…
Band gap opening from displacive instabilities in layered covalent-organic frameworks
Ju Huang, Matthias J. Golomb, Seán R. Kavanagh +3
Covalent organic frameworks (COFs) offer a high degree of chemical and structural flexibility. There is a large family of COFs built from 2D sheets that are stacked to form extende…
High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism
Guy C. Moore, Matthew K. Horton, Alexander M. Ganose +4
DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate…