Finite size scaling as a cure for supercell approximation errors in calculations of neutral native defects in InP

TL;DR

This paper demonstrates that finite size scaling effectively corrects supercell approximation errors in ab initio calculations of neutral defects in InP, enabling more accurate defect formation energy predictions.

Contribution

It introduces finite size scaling methods to correct supercell errors in defect calculations, showing their effectiveness even for large supercells.

Findings

Finite size errors scale linearly for elastic interactions.

Charge multipole interaction errors have linear and cubic components.

Supercells larger than 512 atoms may still require finite size scaling for accuracy.

Abstract

The relaxed and unrelaxed formation energies of neutral antisites and interstitial defects in InP are calculated using ab initio density functional theory and simple cubic supercells of up to 512 atoms. The finite size errors in the formation energies of all the neutral defects arising from the supercell approximation are examined and corrected for using finite size scaling methods, which are shown to be a very promising approach to the problem. Elastic errors scale linearly, whilst the errors arising from charge multipole interactions between the defect and its images in the periodic boundary conditions have a linear plus a higher order term, for which a cubic provides the best fit. These latter errors are shown to be significant even for neutral defects. Instances are also presented where even the 512 atom supercell is not sufficiently converged. Instead, physically relevant results can be obtained only by finite size scaling the results of calculations in several supercells, up to and including the 512 atom cell and in extreme cases possibly even including the 1000 atom supercell.