2 papers
cond-mat.mtrl-sci2025
Automated Modeling of Polarons: Defects and Reactivity on TiO(110) Surfaces
Firat Yalcin, Carla Verdi, Viktor C. Birschitzky +3
Polarons are widespread in functional materials and are key to device performance in several technological applications. However, their effective impact on material behavior remain…
cond-mat.mtrl-sci2023
SurfFlow: high-throughput surface energy calculations for arbitrary crystals
Firat Yalcin, Michael Wolloch
We introduce SurfFlow, an open-source high-throughput workflow package designed for automated first-principles calculations of surface energies in arbitrary crystals. Our package o…