2 papers
cond-mat.mtrl-sci2025
An accurate DFT-1/2 approach for shallow defect states: Efficient calculation of donor binding energies in silicon
Joshua Claes, Bart Partoens, Dirk Lamoen +2
Accurate prediction of shallow-donor electron binding energies is critical for device modeling, dopant activation, and donor-based quantum technologies. Traditional beyond-DFT appr…
cond-mat.mtrl-sci2024
Tight-binding model of Pt-based jacutingaites as combination of the honeycomb and kagome lattices
G. Santos-Castro, L. K. Teles, I. Guilhon Mitoso +1
We introduce a refined tight-binding (TB) model for Pt-based jacutingaite materials PtX, ( = Zn, Cd, Hg; X = S, Se, Te), offering a detailed representation of the l…