Effect of charge on point defect size misfits from ab initio: Aliovalently doped SrTiO3

Hyojung Kim, Dallas R. Trinkle

Research output: Contribution to journalArticlepeer-review


We demonstrate a computationally efficient method to calculate size misfits of point defects in aliovalently doped SrTiO3 using density functional theory. The size misfits of neutral and charged single point defects are calculated and linearly combined to estimate the effective size misfits of multiple point defects in aliovalently doped SrTiO3. The charge state has a demonstrable effect on point defect size misfits for both isolated and multiple defects. We attribute this to the different charge localization between the defective systems. The extra electron or hole for the charged isolated point defects compensates the difference of charge localization between the neutral point defects and aliovalently doped system. The sum of size misfits of charged isolated point defects accurately estimates size misfits for aliovalently doped SrTiO3, without charge correction which was possibly required due to the additional charge state of point defect.

Original languageEnglish (US)
Pages (from-to)41-45
Number of pages5
JournalComputational Materials Science
StatePublished - Jun 15 2016


  • Charged point defects
  • Density functional theory
  • Size misfits
  • SrTiO

ASJC Scopus subject areas

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics


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