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Updated: Jul 20, 2026

Comprehensive Characterization of Extended Defects in Semiconductor Materials by a Scanning Electron Microscope
Published on: May 28, 2016
Charged local defects in extended systems
1Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.
Abstract:
The conventional approach to treat charged defects in extended systems in first principles calculations is via the supercell approximation using a neutralizing jellium charge. I explicitly show that errors in the resulting electrostatic potential surface are comparable to a band gap energy in semiconductors, for cell sizes typically used in simulations. I present a method for eliminating divergence of the Coulomb potential in charged supercell calculations that correctly treats the electrostatic potential in the local vicinity of a charged defect, via a mixed boundary condition approach.
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