385 citations · 1.7k across the 30 of their papers we have counts for
3 papers · 1 filter
Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations
Daniel Åberg, Babak Sadigh, André Schleife +1
It was recently shown that the energy resolution of Ce-doped LaBr scintillator radiation detectors can be crucially improved by co-doping with Sr, Ca, or Ba. Here we outline a…
Efficacy of the DFT+U formalism for modeling hole polarons in perovskite oxides
Paul Erhart, Andreas Klein, Daniel Åberg +1
We investigate the formation of self-trapped holes (STH) in three prototypical perovskites (SrTiO3, BaTiO3, PbTiO3) using a combination of density functional theory (DFT) calculati…
A variational polaron self-interaction corrected total-energy functional for charge excitations in wide-band gap insulators
Babak Sadigh, Paul Erhart, Daniel Åberg
We conduct a detailed investigation of the polaron self-interaction (pSI) error in standard approximations to the exchange-correlation (XC) functional within density-functional the…