3 papers
cond-mat.mtrl-sci2025
Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons
Stefano Falletta, Jennifer Coulter, Joel B. Varley +4
The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neut…
cond-mat.mtrl-sci2025
Diffusion of acceptor dopants in monoclinic -GaO
Channyung Lee, Michael A. Scarpulla, Elif Ertekin +1
-GaO is a leading ultra-wide band gap semiconductor, but its performance depends on precise control over dopant incorporation and stability. In this work, we use first-p…
cond-mat.mtrl-sci2024
Simulating Charged Defects at Database Scale
Jimmy-Xuan Shen, Lars F. Voss, Joel Basile Varley
Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation…