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Charged local defects in extended systems

¹Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.

Physical Review Letters

|October 4, 2000

Summary

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Angewandte Chemie (International ed. in English)·2000

First principles calculations of charged defects using supercells introduce significant electrostatic potential errors. A new mixed boundary condition method corrects these errors, improving accuracy for defect simulations.

Area of Science:

Computational Materials Science
Solid-State Physics
Quantum Chemistry

Background:

First principles calculations are crucial for understanding materials.
Treating charged defects in extended systems typically uses the supercell approximation with neutralizing jellium charge.
This conventional method can introduce significant errors in the electrostatic potential.

Purpose of the Study:

To quantify the errors in electrostatic potential caused by the conventional supercell approximation for charged defects.
To present a novel method for accurately calculating the electrostatic potential around charged defects in supercell calculations.

Main Methods:

Explicitly demonstrated errors in electrostatic potential surfaces for typical supercell sizes.
Introduced a mixed boundary condition approach to eliminate Coulomb potential divergence.

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Applied the method to correctly treat the electrostatic potential in the local vicinity of charged defects.

Main Results:

Errors in electrostatic potential can be comparable to the band gap energy in semiconductors.
The proposed mixed boundary condition method effectively corrects potential divergence.
Accurate treatment of the local electrostatic potential near charged defects is achieved.

Conclusions:

The conventional supercell approximation with jellium charge introduces substantial errors in electrostatic potential calculations.
The novel mixed boundary condition method provides a more accurate approach for simulating charged defects.
This improved methodology enhances the reliability of first principles calculations for materials with charged defects.