2 papers
cond-mat.str-el2026
Validity of DFT+U band gaps in all its known functional forms
Andrew C. Burgess, David D. O'Regan
The Density Functional Theory plus Hubbard (DFT+) technique is one of the most widely used tools by condensed matter physicists and solid state chemists for the simulation o…
cond-mat.mtrl-sci2025
Accurate bandgaps of photovoltaic kesterites from first-principles DFT+U
Andrew C. Burgess, Lórien MacEnulty, Ethan D'Arcy +2
Streamlined prediction of the electronic properties of photoactive materials warrants a Density Functional Theory (DFT) based approach that (i) yields reliable bandgaps, (ii) is fr…