**About this Abstract** |

**Meeting** |
**2016 TMS Annual Meeting & Exhibition
** |

**Symposium
** |
**Computational Materials Discovery and Optimization: From 2D to Bulk Materials
** |

**Presentation Title** |
Effect of Charge on Point Defect Size Misfits from Ab Initio: Aliovalently Doped SrTiO<sub>3</sub> |

**Author(s)** |
Hyojung Kim, Dallas R. Trinkle |

**On-Site Speaker (Planned)** |
Hyojung Kim |

**Abstract Scope** |
Size misfits in complex oxides are difficult to compute since the introduction of solutes with different valencies requires vacancies to maintain charge neutrality. We demonstrate a computationally efficient method to calculate the size misfits of point defects in aliovalently doped SrTiO<sub>3</sub> using density functional theory. The size misfits of neutral and charged point defects are calculated and linearly combined to estimate the effective size misfits of multiple point defects in aliovalently doped SrTiO<sub>3</sub>. We find that a more accurate description of the charge distribution correlates with the better estimate of the directly computed size misfits for aliovalently doped SrTiO<sub >3</sub>. The charge transfer for isolated charged defects better approximates the charge distribution of the aliovalent system than isolated neutral defects, and so the combined size misfits of charged isolated point defects accurately estimates size misfits for complex oxides. |

**Proceedings Inclusion?** |
Planned: A print-only volume |