Regensburg 2019 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 25: Group IV (other than C): Si/Ge/SiC

HL 25.5: Vortrag

Mittwoch, 3. April 2019, 10:30–10:45, H33

Atomic Effective Pseudopotentials for Large Scale Defect Calculations — •Walter Pfäffle and Gabriel Bester — University of Hamburg, Hamburg, Germany

We present a method to derive atomic effective potentials for defects in semiconductors (AEPs) based on the total screened potentials calculated using density functional theory that involves no free parameters and features a robust procedure for achieving a dense G-space sampling. We take advantage of the fundamentally short-ranged nature of impurity-induced potential changes and demonstrate that impurity potentials obtained using the self-consistently calculated potentials for small supercells can be accurately applied in non-self-consistent calculations for different geometries and substantially larger systems. This approach allows an accurate treatment of impurity problems free from the significant restrictions usually associated with finite supercell size. Impurity potentials for substitutional Mn and group-IV acceptors in GaAs are presented.