1.2k citations · 1.6k across the 19 of their papers we have counts for
Showing 2019Show all
2 papers · 1 filter
cond-mat.mtrl-sci2019
Work-function modification of PEG(thiol) adsorbed on the Au(111) surface: A first-principles study
Jongmin Kim, Andris Gulans, Claudia Draxl
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic materi…
cond-mat.mtrl-sci2019★ 12 cited
Maximally localized Wannier functions within the (L)APW+LO method
Sebastian Tillack, Andris Gulans, Claudia Draxl
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is cons…