10.1021/acs.jpclett.6b00739.s001

Oxygen Point Defect Chemistry in Ruddlesden–Popper Oxides (La<sub>1–<i>x</i></sub>Sr<sub><i>x</i></sub>)<sub>2</sub>MO<sub>4±δ</sub> (M = Co, Ni, Cu)

Abstract

Stability of oxygen point defects in Ruddlesden–Popper oxides (La<sub>1–<i>x</i></sub>Sr<sub><i>x</i></sub>)<sub>2</sub>MO<sub>4±δ</sub> (M = Co, Ni, Cu) is studied with density functional theory calculations to determine their stable sites, charge states, and energetics as functions of Sr content (<i>x</i>), transition metal (M), and defect concentration (δ). We demonstrate that the dominant O point defects can change between oxide interstitials, peroxide interstitials, and vacancies. In general, increasing <i>x</i> and atomic number of M stabilizes peroxide over oxide interstitials as well as vacancies over both peroxide and oxide interstitials; increasing δ destabilizes both oxide interstitials and vacancies but barely affects peroxide interstitials. We also demonstrate that the O 2p-band center is a powerful descriptor for these materials and correlates linearly with the formation energy of all defects. The trends of formation energy versus <i>x</i>, M, and δ and the correlation with O 2p-band center are explained in terms of oxidation chemistry and electronic structure

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oai:figshare.com:article/3370015Last time updated on 2/12/2018

This paper was published in FigShare.

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