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

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.

View Accepted Manuscript (DOE)

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

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

OSTI ID:: 1821389

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

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (42)

Ferromagnetic Properties of SrFe1−xCoxO3Synthesized under High Pressure Kawasaki, S.; Takano, M.; Takeda, Y. Journal of Solid State Chemistry, Vol. 121, Issue 1 https://doi.org/10.1006/jssc.1996.0025	journal	January 1996
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Effective Ca2+-doping in Sr1-xCaxFeO3-δ oxygen carriers for chemical looping air separation: A theoretical and experimental investigation Jia, Ting; Popczun, Eric J.; Lekse, Jonathan W. Applied Energy, Vol. 281 https://doi.org/10.1016/j.apenergy.2020.116040	journal	January 2021
Efficient stochastic generation of special quasirandom structures van de Walle, A.; Tiwary, P.; de Jong, M. Calphad, Vol. 42 https://doi.org/10.1016/j.calphad.2013.06.006	journal	September 2013
Enlightening the stable ferromagnetic phase of SrAO3(A= Cr, Fe and Co) compounds using spin polarized quantum mechanical approach Tariq, Saad; Mubarak, A. A.; Kanwal, Bushra Chinese Journal of Physics, Vol. 63 https://doi.org/10.1016/j.cjph.2019.10.018	journal	February 2020
Stability and performance of infiltrated La0.8Sr0.2CoxFe1−xO3 electrodes with and without Sm0.2Ce0.8O1.9 interlayers Adijanto, L.; Küngas, R.; Bidrawn, F. Journal of Power Sources, Vol. 196, Issue 14 https://doi.org/10.1016/j.jpowsour.2011.03.022	journal	July 2011
Electronic structural, optical and phonon lattice dynamical properties of pure- and La-doped SrTiO 3 : An ab initio thermodynamics study Duan, Yuhua; Ohodnicki, Paul; Chorpening, Benjamin Journal of Solid State Chemistry, Vol. 256 https://doi.org/10.1016/j.jssc.2017.09.016	journal	December 2017
Porous microstructure modification of La1−xSrxCoO3 (0≤x≤1) ceramics via Sr content Wang, Yong; Yu, Lan; Wang, Jianhua Materials Letters, Vol. 75 https://doi.org/10.1016/j.matlet.2012.01.084	journal	May 2012
Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La _1-x Sr _x FeO _3-δ ( x = 0, 0.25, 0.50) Ritzmann, Andrew M.; Muñoz-García, Ana B.; Pavone, Michele Chemistry of Materials, Vol. 25, Issue 15 https://doi.org/10.1021/cm401052w	journal	July 2013
La _0.6 Sr _0.4 Co _{1− y} Fe _y O _3−δ Perovskites: Influence of the Co/Fe Atomic Ratio on Properties and Catalytic Activity toward Alcohol Steam-Reforming Natile, Marta Maria; Poletto, Fabio; Galenda, Alessandro Chemistry of Materials, Vol. 20, Issue 6 https://doi.org/10.1021/cm703329k	journal	March 2008
Hydrothermal Fabrication and Catalytic Properties of La _{1- x} Sr _x M _{1- y} Fe _y O ₃ (M = Mn, Co) That Are Highly Active for the Removal of Toluene Deng, Jiguang; Dai, Hongxing; Jiang, Haiyan Environmental Science & Technology, Vol. 44, Issue 7 https://doi.org/10.1021/es9031997	journal	April 2010
Origin of band gaps in 3d perovskite oxides Varignon, Julien; Bibes, Manuel; Zunger, Alex Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-09698-6	journal	April 2019
Formation and migration of oxygen vacancies in La _1−x Sr _x Co _1−y Fe _y O _3−δ perovskites: insight from ab initio calculations and comparison with Ba _1−x Sr _x Co _1−y Fe _y O _3−δ Mastrikov, Yuri A.; Merkle, Rotraut; Kotomin, Eugene A. Phys. Chem. Chem. Phys., Vol. 15, Issue 3 https://doi.org/10.1039/c2cp43557h	journal	January 2013
Oxygen vacancy formation characteristics in the bulk and across different surface terminations of La _(1−x) Sr _x Fe _(1−y) Co _y O _(3−δ) perovskite oxides for CO ₂ conversion Maiti, Debtanu; Daza, Yolanda A.; Yung, Matthew M. Journal of Materials Chemistry A, Vol. 4, Issue 14 https://doi.org/10.1039/c5ta10284g	journal	January 2016
First-principles study on the electronic, optical and thermodynamic properties of ABO ₃ (A = La,Sr, B = Fe,Co) perovskites Jia, Ting; Zeng, Zhi; Lin, H. Q. RSC Advances, Vol. 7, Issue 62 https://doi.org/10.1039/c7ra06542f	journal	January 2017
Polaron size and shape effects on oxygen vacancy interactions in lanthanum strontium ferrite Das, Tridip; Nicholas, Jason D.; Qi, Yue Journal of Materials Chemistry A, Vol. 5, Issue 47 https://doi.org/10.1039/c7ta06948k	journal	January 2017
The influence of oxygen vacancy on the electronic and optical properties of ABO _3−δ (A = La, Sr, B = Fe, Co) perovskites Jia, Ting; Zeng, Zhi; Zhang, Xiaoli Physical Chemistry Chemical Physics, Vol. 21, Issue 36 https://doi.org/10.1039/c9cp03883c	journal	January 2019
Theoretical study of the optical and thermodynamic properties of La _x Sr _1−x Co _1−y Fe _y O _3−δ ( x / y = 0.25, 0.5, 0.75) perovskites Jia, Ting; Ohodnicki, Paul; Chorpening, Benjamin Physical Chemistry Chemical Physics, Vol. 21, Issue 47 https://doi.org/10.1039/c9cp04921e	journal	January 2019
The optimal co-doping of SrFe _1−x Co _x O _3−δ oxygen carriers in redox applications Jia, Ting; Popczun, Eric J.; Lekse, Jonathan W. Physical Chemistry Chemical Physics, Vol. 22, Issue 29 https://doi.org/10.1039/d0cp02835e	journal	January 2020
A Localized‐Electron to Collective‐Electron Transition in the System (La, Sr)CoO ₃ Raccah, P. M.; Goodenough, J. B. Journal of Applied Physics, Vol. 39, Issue 2 https://doi.org/10.1063/1.1656227	journal	February 1968
Density-Functional-Theory Modeling of Cation Diffusion in Bulk La 1 − x Sr x MnO 3 ± δ ( x = 0.0 – 0.25 ) for Solid-Oxide Fuel-Cell Cathodes Lee, Yueh-Lin; Duan, Yuhua; Morgan, Dane Physical Review Applied, Vol. 8, Issue 4 https://doi.org/10.1103/physrevapplied.8.044001	journal	October 2017
Mott gapping in 3 d A B O 3 perovskites without Mott-Hubbard interelectronic repulsion energy U Varignon, Julien; Bibes, Manuel; Zunger, Alex Physical Review B, Vol. 100, Issue 3 https://doi.org/10.1103/physrevb.100.035119	journal	July 2019
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/physrevb.13.5188	journal	June 1976
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/physrevb.47.558	journal	January 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/physrevb.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/physrevb.54.11169	journal	October 1996
Structural details and magnetic order of La 1 − x Sr x CoO 3 ( x <~ 0 . 3 ) Caciuffo, R.; Rinaldi, D.; Barucca, G. Physical Review B, Vol. 59, Issue 2 https://doi.org/10.1103/physrevb.59.1068	journal	January 1999
Correlation of local Jahn-Teller distortions to the magnetic/conductive states of La 1 − x Sr x CoO 3 Louca, Despina; Sarrao, J. L.; Thompson, J. D. Physical Review B, Vol. 60, Issue 14 https://doi.org/10.1103/physrevb.60.10378	journal	October 1999
X-ray absorption of the negative charge-transfer material SrFe 1 − x Co x O 3 Abbate, M.; Zampieri, G.; Okamoto, J. Physical Review B, Vol. 65, Issue 16 https://doi.org/10.1103/physrevb.65.165120	journal	April 2002
Glassy ferromagnetism and magnetic phase separation in La 1 − x Sr x CoO 3 Wu, J.; Leighton, C. Physical Review B, Vol. 67, Issue 17, Article No. 174408 https://doi.org/10.1103/physrevb.67.174408	journal	May 2003
Linear optical properties in the projector-augmented wave methodology Gajdoš, M.; Hummer, K.; Kresse, G. Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/physrevb.73.045112	journal	January 2006
Oxidation energies of transition metal oxides within the GGA + U framework Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/physrevb.73.195107	journal	May 2006
Specific-heat evidence of strong electron correlations and thermoelectric properties of the ferromagnetic perovskite Sr Co O 3 − δ Balamurugan, S.; Yamaura, K.; Karki, A. Physical Review B, Vol. 74, Issue 17, Article No. 172406 https://doi.org/10.1103/physrevb.74.172406	journal	November 2006
GGA + U calculations of correlated spin excitations in LaCoO 3 Knížek, Karel; Jirák, Zdeněk; Hejtmánek, Jiří Physical Review B, Vol. 79, Issue 1 https://doi.org/10.1103/physrevb.79.014430	journal	January 2009
Ab initio energetics of La B O 3 ( 001 ) ( B = Mn , Fe, Co, and Ni) for solid oxide fuel cell cathodes Lee, Yueh-Lin; Kleis, Jesper; Rossmeisl, Jan Physical Review B, Vol. 80, Issue 22 https://doi.org/10.1103/physrevb.80.224101	journal	December 2009
Effect of magnetic disorder and strong electron correlations on the thermodynamics of CrN Alling, B.; Marten, T.; Abrikosov, I. A. Physical Review B, Vol. 82, Issue 18 https://doi.org/10.1103/physrevb.82.184430	journal	November 2010
First-principles DFT + U modeling of actinide-based alloys: Application to paramagnetic phases of UO 2 and (U,Pu) mixed oxides Dorado, Boris; Garcia, Philippe Physical Review B, Vol. 87, Issue 19 https://doi.org/10.1103/physrevb.87.195139	journal	May 2013
Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO Trimarchi, Giancarlo; Wang, Zhi; Zunger, Alex Physical Review B, Vol. 97, Issue 3 https://doi.org/10.1103/physrevb.97.035107	journal	January 2018
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/physrevlett.65.353	journal	July 1990
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Tuning the magnetism of epitaxial cobalt oxide thin films by electron beam irradiation Lan, Q. Q.; Zhang, X. J.; Shen, X. Physical Review Materials, Vol. 1, Issue 2 https://doi.org/10.1103/physrevmaterials.1.024403	journal	July 2017
Perovskites in catalysis and electrocatalysis Hwang, Jonathan; Rao, Reshma R.; Giordano, Livia Science, Vol. 358, Issue 6364 https://doi.org/10.1126/science.aam7092	journal	November 2017

Similar Records

Water electrolysis on La_1-xSr_xCoO_3-δ perovskite electrocatalysts

Journal Article · Wed Mar 23 00:00:00 EDT 2016 · Nature Communications · OSTI ID:1261341

Theoretical study of the optical and thermodynamic properties of La_xSr_1-xCo_1-yFe_yO_3-δ (x/y = 0.25, 0.5, 0.75) perovskites

Journal Article · Sun Nov 03 23:00:00 EST 2019 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1607750

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Diseases and disorders
Doping
Particulate matter
Phase transitions
Quantum mechanics

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]

Citation Formats

References (42)

Similar Records

Related Subjects

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]