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April 10, 2026Small StructuresOpen Access

Additive Lattice Response From Doping and Oxygen Vacancies in Perovskite Oxides: Connecting Experiment and Theory Beyond Dilute‐Limit Models

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Authors

KSKaido SillarSPSara PaydarJAJaan Aruväli

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Overview

Demonstrates lattice behavior in perovskite oxides with dopants and oxygen vacancies, suggesting new pathways for energy applications.

Key Points

  • The aim is to understand how La doping and oxygen vacancies affect the lattice structure of perovskite oxides and to connect experimental findings with theoretical models.
  • Synthesize SrTiO3 and La-doped SrTiO3 with varying La fractions
  • Perform thermal treatments in oxidizing and reducing atmospheres
  • Utilize X-ray diffraction for structural analysis
  • Conduct density functional theory calculations including A-site and oxygen vacancies
  • La doping contracts the lattice while reduction leads to oxygen-vacancy-driven expansion
  • Oxygen nonstoichiometry was quantified showing a significant increase in oxygen deficiency
  • The band gap reduced from 3.7-3.9 eV to 1.2-1.6 eV due to La-dopant interactions
  • An almost constant per-vacancy expansion coefficient was established, supporting the additive lattice response

Cite This Study

Sillar et al. (2026) studied this question.

synapsesocial.com/papers/69d896166c1944d70ce075c6https://doi.org/10.1002/sstr.202500883
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