Origin of the Diverse Behavior of Oxygen Vacancies in ABO3 Perovskites: A Symmetry Based Analysis

Wan Jian Yin, Su Huai Wei, Mowafak M. Al-Jassim, Yanfa Yan

Research output: Contribution to journalArticlepeer-review

30 Scopus Citations

Abstract

Using band symmetry analysis and density functional theory calculations, we reveal the origin of why oxygen vacancy (V O) energy levels are shallow in some ABO 3 perovskites, such as SrTiO 3, but are deep in some others, such as LaAlO 3. We show that this diverse behavior can be explained by the symmetry of the perovskite structure and the location (A or B site) of the metal atoms with low d orbital energies, such as Ti and La atoms. When the conduction band minimum (CBM) is an antibonding Γ 12 state, which is usually associated with the metal atom with low d orbital energies at the A site (e.g., LaAlO 3), then the V O energy levels are deep inside the gap. Otherwise, if the CBM is the nonbonding Γ25 state, which is usually associated with metal atoms with low d orbital energies at the B site (e.g., SrTiO 3), then the V O energy levels are shallow and often above the CBM. The V O energy level is also deep for some uncommon ABO 3 perovskite materials that possess a low s orbital, or large-size cations, and an antibonding Γ 1 state CBM, such as ZnTiO 3. Our results, therefore, provide guidelines for designing ABO 3 perovskite materials with desired functional behaviors.

Original languageAmerican English
Article numberArticle No. 201201(R)
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume85
Issue number20
DOIs
StatePublished - 14 May 2012

NREL Publication Number

  • NREL/JA-5900-55686

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