Effects of Site and Magnetic Disorder on the Oxygen Vacancy Formation and Electronic and Optical Properties of LaxSr1–xCoO3–δ and SrFeyCo1–yO3–δ [plus supplemental information]

Jia, Ting; Lekse, Jonathan W.; Hackett, Gregory A.; Duan, Yuhua

doi:10.1021/acs.jpcc.1c02577

Title: Effects of Site and Magnetic Disorder on the Oxygen Vacancy Formation and Electronic and Optical Properties of La_xSr_1–xCoO_3–δ and SrFe_yCo_1–yO_3–δ [plus supplemental information]

Journal Article · Tue May 25 00:00:00 EDT 2021 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.1c02577· OSTI ID:1821389

Jia, Ting ^[1]; Lekse, Jonathan W. ^[1]; Hackett, Gregory A. ^[1];

^[1]

National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)

Disorder is an inevitable issue in practical applications of perovskites with the A-site occupied by La/Sr and the B-site occupied by Co/Fe. We performed density functional theory calculations to reveal the site and magnetic disorder effect on the oxygen vacancy formation and the electronic and optical properties of La_xSr_1–xCoO_3–δ and SrFe_yCo_1–yO_3–δ systems. Generally, site disorder has little influence on the physical properties we studied, while magnetic disorder has a property-dependent effect for La A-site and Fe B-site doping of SrCoO₃. Compared to ordered ferromagnetic (FM) calculations, disordered paramagnetic (PM) results can better describe the high-temperature behavior of lattice expansion and the multiple spin states of Co ions in La_xSr_1–xCoO₃. The oxygen vacancy formation energy results show that the magnetic disorder has a more remarkable effect on SrFe_yCo_1–yO_3–δ systems with a robust magnetic order than that on the La_xSr_1–xCoO_3–δ systems with a fragile magnetic order. The electronic structures in the PM phase have less spin polarization and broadened bands, by which the optical absorptions from the single spin channel transition in the FM phase have an obvious change in the magnitude and/or the trend. Furthermore, our work provides guidance for where and why to consider the disorder.

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Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

Grant/Contract Number:: FWP-1022405

OSTI ID:: 1821389

Journal Information:: Journal of Physical Chemistry. C, Vol. 125, Issue 22; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Effects of Site and Magnetic Disorder on the Oxygen Vacancy Formation and Electronic and Optical Properties of La_xSr_1–xCoO_3–δ and SrFe_yCo_1–yO_3–δ [plus supplemental information]