Probing LaMO3 Metal and Oxygen Partial Density of States Using X-ray Emission, Absorption, and Photoelectron Spectroscopy

Hong, Wesley T.; Stoerzinger, Kelsey A.; Moritz, Brian; Devereaux, Thomas P.; Yang, Wanli; Shao-Horn, Yang

doi:10.1021/jp511931y

Title: Probing LaMO₃ Metal and Oxygen Partial Density of States Using X-ray Emission, Absorption, and Photoelectron Spectroscopy

Abstract

We examined the electronic structure in LaMO₃ perovskite oxides (M = Cr, Mn, Fe, Co, Ni) by combining information from X-ray emission, absorption, and photoelectron spectroscopy. Through first-principles density functional theory simulations, we identified complementary hybridization features present in the transition metal and oxygen X-ray emission spectra. We then developed a method for the self-consistent alignment of the emission data onto a common energy scale using these features, providing a valuable supplementary technique to photoelectron spectroscopy for studying the partial density of states in perovskites. The combined information from X-ray emission and absorption was used to explore trends in electronic structure characteristics under the Zaanen–Sawatzky–Allen framework—namely the extent of metal–oxygen hybridization, band gap, and charge-transfer gap. We further established a method that allows for the experimental determination of the occupied and unoccupied band positions relative to the oxide Fermi level, as well as on an absolute energy scale.

Authors:

Hong, Wesley T.; Stoerzinger, Kelsey A.; Moritz, Brian ^[1]; Devereaux, Thomas P. ^[2]; Yang, Wanli ^[3]; Shao-Horn, Yang

Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States, Department of Physics and Astrophysics, University of North Dakota, Grand Forks, North Dakota 58202, United States
Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States
Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

Publication Date:: Wed Jan 21 00:00:00 EST 2015

Research Org.:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1374901

Alternate Identifier(s):: OSTI ID: 1557990

Grant/Contract Number:: AC02-76SF00515; SC0002633; AC02-05CH11231

Resource Type:: Published Article

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Name: Journal of Physical Chemistry. C Journal Volume: 119 Journal Issue: 4; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Hong, Wesley T., Stoerzinger, Kelsey A., Moritz, Brian, Devereaux, Thomas P., Yang, Wanli, and Shao-Horn, Yang. Probing LaMO3 Metal and Oxygen Partial Density of States Using X-ray Emission, Absorption, and Photoelectron Spectroscopy.  United States: N. p., 2015. 
Web.  doi:10.1021/jp511931y.

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                    Hong, Wesley T., Stoerzinger, Kelsey A., Moritz, Brian, Devereaux, Thomas P., Yang, Wanli, & Shao-Horn, Yang. Probing LaMO3 Metal and Oxygen Partial Density of States Using X-ray Emission, Absorption, and Photoelectron Spectroscopy.  United States.  https://doi.org/10.1021/jp511931y

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                    Hong, Wesley T., Stoerzinger, Kelsey A., Moritz, Brian, Devereaux, Thomas P., Yang, Wanli, and Shao-Horn, Yang. Wed .  
"Probing LaMO3 Metal and Oxygen Partial Density of States Using X-ray Emission, Absorption, and Photoelectron Spectroscopy".  United States.  https://doi.org/10.1021/jp511931y.

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@article{osti_1374901,

  title        = {Probing LaMO3 Metal and Oxygen Partial Density of States Using X-ray Emission, Absorption, and Photoelectron Spectroscopy},

  author       = {Hong, Wesley T. and Stoerzinger, Kelsey A. and Moritz, Brian and Devereaux, Thomas P. and Yang, Wanli and Shao-Horn, Yang},

  abstractNote = {We examined the electronic structure in LaMO3 perovskite oxides (M = Cr, Mn, Fe, Co, Ni) by combining information from X-ray emission, absorption, and photoelectron spectroscopy. Through first-principles density functional theory simulations, we identified complementary hybridization features present in the transition metal and oxygen X-ray emission spectra. We then developed a method for the self-consistent alignment of the emission data onto a common energy scale using these features, providing a valuable supplementary technique to photoelectron spectroscopy for studying the partial density of states in perovskites. The combined information from X-ray emission and absorption was used to explore trends in electronic structure characteristics under the Zaanen–Sawatzky–Allen framework—namely the extent of metal–oxygen hybridization, band gap, and charge-transfer gap. We further established a method that allows for the experimental determination of the occupied and unoccupied band positions relative to the oxide Fermi level, as well as on an absolute energy scale.},

  doi          = {10.1021/jp511931y},

  journal      = {Journal of Physical Chemistry. C},

  number       = 4,

  volume       = 119,

  place        = {United States},

  year         = {Wed Jan 21 00:00:00 EST 2015},

  month        = {Wed Jan 21 00:00:00 EST 2015}

}

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

On the X-ray emission spectra from FeAl
journal, December 1979

Schwarz, K.; Neckel, A.; Nordgren, J.
Journal of Physics F: Metal Physics, Vol. 9, Issue 12
DOI: 10.1088/0305-4608/9/12/023

Band gap tuning of Na1−xLaxTa1−xCrxO3 for H2 generation from water under visible light irradiation
journal, October 2009

Yi, Z. G.; Ye, J. H.
Journal of Applied Physics, Vol. 106, Issue 7
DOI: 10.1063/1.3243282

Surface strontium enrichment on highly active perovskites for oxygen electrocatalysis in solid oxide fuel cells
journal, January 2012

Crumlin, Ethan J.; Mutoro, Eva; Liu, Zhi
Energy & Environmental Science, Vol. 5, Issue 3
DOI: 10.1039/c2ee03397f

Oxide Interfaces--An Opportunity for Electronics
journal, March 2010

Mannhart, J.; Schlom, D. G.
Science, Vol. 327, Issue 5973, p. 1607-1611
DOI: 10.1126/science.1181862

Epitaxial all‐perovskite ferroelectric field effect transistor with a memory retention
journal, April 1995

Watanabe, Yukio
Applied Physics Letters, Vol. 66, Issue 14
DOI: 10.1063/1.113362

Band gaps and electronic structure of transition-metal compounds
journal, July 1985

Zaanen, J.; Sawatzky, G. A.; Allen, J. W.
Physical Review Letters, Vol. 55, Issue 4
DOI: 10.1103/PhysRevLett.55.418

Estimating Hybridization of Transition Metal and Oxygen States in Perovskites from O K -edge X-ray Absorption Spectroscopy
journal, January 2014

Suntivich, Jin; Hong, Wesley T.; Lee, Yueh-Lin
The Journal of Physical Chemistry C, Vol. 118, Issue 4
DOI: 10.1021/jp410644j

Energy band structure and X-ray emission spectra of ZrC and ZrN
journal, August 1982

Schwarz, K.; Ripplinger, H.; Neckel, A.
Zeitschrift für Physik B Condensed Matter, Vol. 48, Issue 1
DOI: 10.1007/BF02026432

Non‐stoichiometric La(1 − x)NiO(3 − δ) perovskites produced by combustion synthesis
journal, January 1999

Colomer, María T.; Fumo, Daniel A.; Jurado, José R.
Journal of Materials Chemistry, Vol. 9, Issue 10
DOI: 10.1039/a902808k

Chemical bonding on surfaces probed by X-ray emission spectroscopy and density functional theory
journal, October 2004

Nilsson, Anders; Pettersson, Lars Gunnar Moody
Surface Science Reports, Vol. 55, Issue 2-5
DOI: 10.1016/j.surfrep.2004.06.002

The Defect Chemistry of LaMnO3±δ
journal, May 1994

van Roosmalen, J. A. M.; Cordfunke, E. H. P.
Journal of Solid State Chemistry, Vol. 110, Issue 1
DOI: 10.1006/jssc.1994.1143

Double perovskites as a family of highly active catalysts for oxygen evolution in alkaline solution
journal, September 2013

Grimaud, Alexis; May, Kevin J.; Carlton, Christopher E.
Nature Communications, Vol. 4, Issue 1
DOI: 10.1038/ncomms3439

Valence Band Structure and X-ray Spectra of Oxygen-Deficient Ferrites SrFeO _x
journal, March 2010

Galakhov, V. R.; Kurmaev, E. Z.; Kuepper, K.
The Journal of Physical Chemistry C, Vol. 114, Issue 11
DOI: 10.1021/jp909091s

Controlled-valence properties of ${La}_{1 - x}$ ${Sr}_{x}$ ${FeO}_{3}$ and ${La}_{1 - x}$ ${Sr}_{x}$ ${MnO}_{3}$ studied by soft-x-ray absorption spectroscopy
journal, August 1992

Abbate, M.; de Groot, F. M. F.; Fuggle, J. C.
Physical Review B, Vol. 46, Issue 8
DOI: 10.1103/PhysRevB.46.4511

Covalency in Metal–Oxygen Multiple Bonds Evaluated Using Oxygen K-edge Spectroscopy and Electronic Structure Theory
journal, January 2013

Minasian, Stefan G.; Keith, Jason M.; Batista, Enrique R.
Journal of the American Chemical Society, Vol. 135, Issue 5
DOI: 10.1021/ja310223b

Soft-x-ray emission and the local $p$ -type partial density of electronic states in $Y_{2}$ $O_{3}$ : Experiment and theory
journal, December 1996

Mueller, Donald R.; Ederer, David L.; van Ek, J.
Physical Review B, Vol. 54, Issue 21
DOI: 10.1103/PhysRevB.54.15034

Resonant photoemission of single-crystal RBaCo2O5+δ (R=Gd, Dy)
journal, December 2004

Flavell, W.; Thomas, A.; Tsoutsou, D.
Physical Review B, Vol. 70, Issue 22
DOI: 10.1103/PhysRevB.70.224427

Electron-electron interaction and localization in d and f transition metals
journal, June 1988

van der Marel, D.; Sawatzky, G. A.
Physical Review B, Vol. 37, Issue 18
DOI: 10.1103/PhysRevB.37.10674

Origin of ferroelectricity in perovskite oxides
journal, July 1992

Cohen, Ronald E.
Nature, Vol. 358, Issue 6382
DOI: 10.1038/358136a0

Use of L-edge X-ray absorption spectroscopy to characterize multiple valence states of 3d transition metals; a new probe for mineralogical and geochemical research
journal, July 1993

Cressey, G.; Henderson, C. M. B.; van der Laan, G.
Physics and Chemistry of Minerals, Vol. 20, Issue 2
DOI: 10.1007/BF00207204

LaMnO3/CdS nanocomposite: a new photocatalyst for hydrogen production from water under visible light irradiation
journal, April 2003

Kida, Tetsuya; Guan, Guoqing; Yoshida, Akira
Chemical Physics Letters, Vol. 371, Issue 5-6
DOI: 10.1016/S0009-2614(03)00312-9

Non-stoichiometry, structural defects and properties of LaMnO3+δ with high δ values (0.11≤δ≤0.29)
journal, January 1997

Alonso, J. A.; Martínez-lope, M. J.; Casais, M. T.
Journal of Materials Chemistry, Vol. 7, Issue 10
DOI: 10.1039/a704088a

Electronic structure and photoemission studies of late transition-metal oxides — Mott insulators and high-temperature superconductors
journal, March 1995

Shen, Z. -X.; Dessau, D. S.
Physics Reports, Vol. 253, Issue 1-3
DOI: 10.1016/0370-1573(95)80001-A

High-Resolution X-ray Emission and X-ray Absorption Spectroscopy
journal, June 2001

de Groot, Frank
Chemical Reviews, Vol. 101, Issue 6
DOI: 10.1021/cr9900681

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
journal, October 2011

Suntivich, J.; May, K. J.; Gasteiger, H. A.
Science, Vol. 334, Issue 6061
DOI: 10.1126/science.1212858

Systematic x-ray photoelectron spectroscopic study of La1?xSrx-based perovskite-type oxides
journal, January 2002

van der Heide, P. A. W.
Surface and Interface Analysis, Vol. 33, Issue 5
DOI: 10.1002/sia.1227

Oxygen 1 s x-ray-absorption edges of transition-metal oxides
journal, September 1989

de Groot, F. M. F.; Grioni, M.; Fuggle, J. C.
Physical Review B, Vol. 40, Issue 8
DOI: 10.1103/PhysRevB.40.5715

Formation and migration of cation defects in the perovskite oxide LaMnO3
journal, January 1999

De Souza, Roger A.; Islam, M. Saiful; Ivers-Tiffée, Ellen
Journal of Materials Chemistry, Vol. 9, Issue 7
DOI: 10.1039/a901512d

Oxygen electrocatalysts in metal–air batteries: from aqueous to nonaqueous electrolytes
journal, January 2014

Wang, Zhong-Li; Xu, Dan; Xu, Ji-Jing
Chem. Soc. Rev., Vol. 43, Issue 22
DOI: 10.1039/C3CS60248F

Single crystalline Pr2−xYxO3 (x=0–2) dielectrics on Si with tailored electronic and crystallographic structure
journal, November 2010

Seifarth, O.; Schubert, M. A.; Giussani, A.
Journal of Applied Physics, Vol. 108, Issue 10
DOI: 10.1063/1.3511751

Nonlocal screening effects in 2 p x-ray photoemission spectroscopy core-level line shapes of transition metal compounds
journal, April 1993

van Veenendaal, M. A.; Sawatzky, G. A.
Physical Review Letters, Vol. 70, Issue 16
DOI: 10.1103/PhysRevLett.70.2459

Interface band profiles of $Mott-insulator / Nb : {SrTiO}_{3}$ heterojunctions as investigated by optical spectroscopy
journal, November 2010

Nakamura, Masao; Sawa, Akihito; Fujioka, Jun
Physical Review B, Vol. 82, Issue 20
DOI: 10.1103/PhysRevB.82.201101

Intersite interactions in Cu L -edge XPS, XAS, and XES of doped and undoped Cu compounds
journal, February 1994

van Veenendaal, M. A.; Sawatzky, G. A.
Physical Review B, Vol. 49, Issue 5
DOI: 10.1103/PhysRevB.49.3473

Two-dimensional chemical state plots: a standardized data set for use in identifying chemical states by x-ray photoelectron spectroscopy
journal, April 1979

Wagner, C. D.; Gale, L. H.; Raymond, R. H.
Analytical Chemistry, Vol. 51, Issue 4
DOI: 10.1021/ac50040a005

Giant magnetoresistance of manganese oxides with a layered perovskite structure
journal, March 1996

Moritomo, Y.; Asamitsu, A.; Kuwahara, H.
Nature, Vol. 380, Issue 6570
DOI: 10.1038/380141a0

Room-temperature magnetoresistance in an oxide material with an ordered double-perovskite structure
journal, October 1998

Kobayashi, K. -I.; Kimura, T.; Sawada, H.
Nature, Vol. 395, Issue 6703
DOI: 10.1038/27167

Electronic structure of 3 d -transition-metal compounds by analysis of the 2 p core-level photoemission spectra
journal, August 1992

Bocquet, A. E.; Mizokawa, T.; Saitoh, T.
Physical Review B, Vol. 46, Issue 7
DOI: 10.1103/PhysRevB.46.3771

Growth of ultrathin ZrO2 films on Si(100): Film-thickness-dependent band alignment
journal, March 2006

Sandell, A.; Karlsson, P. G.; Richter, J. H.
Applied Physics Letters, Vol. 88, Issue 13
DOI: 10.1063/1.2190073

Valence-band photoemission and optical absorption in nickel compounds
journal, July 1984

Fujimori, Atsushi; Minami, Fujio
Physical Review B, Vol. 30, Issue 2
DOI: 10.1103/PhysRevB.30.957

Chemical Structures and Performance of Perovskite Oxides
journal, July 2001

Pena, M.; Fierro, J.
Chemical Reviews, Vol. 101, Issue 7, p. 1981-2018
DOI: 10.1021/cr980129f

Probing valence states with photoemission and inverse photoemission
journal, April 1984

Himpsel, F. J.; Fauster, Th.
Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 2, Issue 2
DOI: 10.1116/1.572514

Electronic structure of ${La}_{1 - x}$ ${Sr}_{x}$ ${MnO}_{3}$ studied by photoemission and x-ray-absorption spectroscopy
journal, May 1995

Saitoh, T.; Bocquet, A. E.; Mizokawa, T.
Physical Review B, Vol. 51, Issue 20
DOI: 10.1103/PhysRevB.51.13942

Electronic Structure of A- and B-Site Doped Lanthanum Manganites: A Combined X-ray Spectroscopic Study
journal, May 2005

Kuepper, K.; Falub, M. C.; Prince, K. C.
The Journal of Physical Chemistry B, Vol. 109, Issue 19
DOI: 10.1021/jp044447w

A heteroepitaxial perovskite metal-base transistor
journal, January 2011

Yajima, Takeaki; Hikita, Yasuyuki; Hwang, Harold Y.
Nature Materials, Vol. 10, Issue 3
DOI: 10.1038/nmat2946

Systematics in band gaps and optical spectra of 3D transition metal compounds
journal, September 1990

Zaanen, J.; Sawatzky, G. A.
Journal of Solid State Chemistry, Vol. 88, Issue 1
DOI: 10.1016/0022-4596(90)90202-9

Electronic excitation spectra from ab initio band-structure results for La M $O_{3}$ ( M =Cr,Mn,Fe,Co,Ni)
journal, July 1996

Sarma, D. D.; Shanthi, N.; Mahadevan, Priya
Physical Review B, Vol. 54, Issue 3
DOI: 10.1103/PhysRevB.54.1622

Effect of crystallinity on the magnetoresistance in perovskite manganese oxide thin films
journal, July 1997

Shreekala, R.; Rajeswari, M.; Ghosh, K.
Applied Physics Letters, Vol. 71, Issue 2
DOI: 10.1063/1.119520

CoL EMISSION SPECTRA OF LaCoO ₃ AT LOW TEMPERATURE
journal, April 2002

Taguchi, Y.; Okabayashi, Y.; Uozumi, T.
Surface Review and Letters, Vol. 09, Issue 02
DOI: 10.1142/S0218625X02003081

Nature of the use of adventitious carbon as a binding energy standard
journal, May 1995

Barr, Tery L.; Seal, Sudipta
Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 13, Issue 3
DOI: 10.1116/1.579868

Switching behavior of epitaxial perovskite manganite thin films
journal, September 1999

Oshima, H.; Miyano, K.; Konishi, Y.
Applied Physics Letters, Vol. 75, Issue 10
DOI: 10.1063/1.124729

Fabrication of nanocrystalline LaFeO3: An efficient sol–gel auto-combustion assisted visible light responsive photocatalyst for water decomposition
journal, November 2010

Parida, K. M.; Reddy, K. H.; Martha, S.
International Journal of Hydrogen Energy, Vol. 35, Issue 22
DOI: 10.1016/j.ijhydene.2010.08.029

Atomic multiplets at the $L_{2, 3}$ edge of 3 $d$ transition metals and the ligand K edge in x-ray absorption spectroscopy of ionic systems
journal, June 2013

Olalde-Velasco, P.; Jiménez-Mier, J.; Denlinger, J.
Physical Review B, Vol. 87, Issue 24
DOI: 10.1103/PhysRevB.87.245136

Angular dependence of core hole screening in ${LiCoO}_{2}$ : A $DFT + U$ calculation of the oxygen and cobalt $K$ -edge x-ray absorption spectra
journal, March 2010

Juhin, Amélie; de Groot, Frank; Vankó, György
Physical Review B, Vol. 81, Issue 11
DOI: 10.1103/PhysRevB.81.115115

Band Theory for Ground-State Properties and Excitation Spectra of Perovskite $La M O_{3}$ ( $M =$ Mn, Fe, Co, Ni)
journal, August 1995

Sarma, D. D.; Shanthi, N.; Barman, S. R.
Physical Review Letters, Vol. 75, Issue 6
DOI: 10.1103/PhysRevLett.75.1126

Ferroelectric Field Effect Transistor Based on Epitaxial Perovskite Heterostructures
journal, April 1997

Mathews, S.
Science, Vol. 276, Issue 5310
DOI: 10.1126/science.276.5310.238

Ligand field strengths and oxidation states from manganese L-edge spectroscopy
journal, October 1991

Cramer, S. P.; DeGroot, F. M. F.; Ma, Y.
Journal of the American Chemical Society, Vol. 113, Issue 21
DOI: 10.1021/ja00021a018

Determination of the electronic structure of transition-metal compounds: 2p x-ray photoemission spectroscopy of the nickel dihalides
journal, June 1986

Zaanen, J.; Westra, C.; Sawatzky, G. A.
Physical Review B, Vol. 33, Issue 12
DOI: 10.1103/PhysRevB.33.8060

An Emergent Change of Phase for Electronics
journal, March 2010

Takagi, H.; Hwang, H. Y.
Science, Vol. 327, Issue 5973, p. 1601-1602
DOI: 10.1126/science.1182541

Electronic structure of $La Ni O_{3 - x}$ : An in situ soft x-ray photoemission and absorption study
journal, October 2007

Horiba, K.; Eguchi, R.; Taguchi, M.
Physical Review B, Vol. 76, Issue 15
DOI: 10.1103/PhysRevB.76.155104

Electron correlations in narrow energy bands
journal, November 1963

Hubbard, J.
Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 276, Issue 1365, p. 238-257
DOI: 10.1098/rspa.1963.0204

X-ray spectroscopic study of the electronic structure of visible-light responsive N-, C- and S-doped TiO2
journal, February 2008

Chen, Xiaobo; Glans, Per-Anders; Qiu, Xiaofeng
Journal of Electron Spectroscopy and Related Phenomena, Vol. 162, Issue 2
DOI: 10.1016/j.elspec.2007.09.002

Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries
journal, June 2011

Suntivich, Jin; Gasteiger, Hubert A.; Yabuuchi, Naoaki
Nature Chemistry, Vol. 3, Issue 7, p. 546-550
DOI: 10.1038/nchem.1069

Band gap, excitons, and Coulomb interaction in solid $C_{60}$
journal, June 1992

Lof, R. W.; van Veenendaal, M. A.; Koopmans, B.
Physical Review Letters, Vol. 68, Issue 26
DOI: 10.1103/PhysRevLett.68.3924

Variation of optical gaps in perovskite-type 3 d transition-metal oxides
journal, December 1993

Arima, T.; Tokura, Y.; Torrance, J. B.
Physical Review B, Vol. 48, Issue 23
DOI: 10.1103/PhysRevB.48.17006

Characterization of La0.67Ca0.33MnO3±δ particles prepared by the sol–gel route
journal, January 1998

Vázquez-vázquez, Carlos; Blanco, M. Carmen; López-quintela, M. Arturo
Journal of Materials Chemistry, Vol. 8, Issue 4
DOI: 10.1039/a707226k

Electronic structure and spin-state transition of ${LaCoO}_{3}$
journal, June 1993

Abbate, M.; Fuggle, J. C.; Fujimori, A.
Physical Review B, Vol. 47, Issue 24
DOI: 10.1103/PhysRevB.47.16124

Oxygen x-ray emission and absorption spectra as a probe of the electronic structure of strongly correlated oxides
journal, April 2008

Kurmaev, E. Z.; Wilks, R. G.; Moewes, A.
Physical Review B, Vol. 77, Issue 16
DOI: 10.1103/PhysRevB.77.165127

Selection Rules and Multiplet Effects in Comparison of X-Ray Absorption and Photoemission Peak Energies
journal, March 1983

Esteva, J. -M.; Karnatak, R. C.; Fuggle, J. C.
Physical Review Letters, Vol. 50, Issue 12
DOI: 10.1103/PhysRevLett.50.910

Investigation of hole-doped insulating ${La}_{1 - x}$ ${Sr}_{x}$ ${CrO}_{3}$ by soft-x-ray absorption spectroscopy
journal, May 1996

Sarma, D. D.; Maiti, K.; Vescovo, E.
Physical Review B, Vol. 53, Issue 20
DOI: 10.1103/PhysRevB.53.13369

Depth-resolved band gap in Cu(In,Ga)(S,Se)2 thin films
journal, December 2008

Bär, M.; Nishiwaki, S.; Weinhardt, L.
Applied Physics Letters, Vol. 93, Issue 24
DOI: 10.1063/1.3046780

Electronic structure of early 3 d -transition-metal oxides by analysis of the 2 p core-level photoemission spectra
journal, January 1996

Bocquet, A. E.; Mizokawa, T.; Morikawa, K.
Physical Review B, Vol. 53, Issue 3
DOI: 10.1103/PhysRevB.53.1161

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https://doi.org/10.1021/acsami.8b20780

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Experimental and Theoretical Study of the Electronic Structures of Lanthanide Indium Perovskites LnInO₃

Journal Article Hartley, P. ; Egdell, R. G. ; Zhang, K. H. L. ; ... - Journal of Physical Chemistry. C

Ternary lanthanide indium oxides LnInO₃ (Ln = La, Pr, Nd, Sm) were synthesized by high-temperature solid-state reaction and characterized by Xray powder diffraction. Rietveld refinement of the powder patterns showed the LnInO₃ materials to be orthorhombic perovskites belonging to the space group Pnma, based on almost-regular InO₆ octahedra and highly distorted LnO₁₂ polyhedra. Experimental structural data were compared with results from density functional theory (DFT) calculations employing a hybrid Hamiltonian. Valence region X-ray photoelectron and K-shell X-ray emission and absorption spectra of the LnInO₃ compounds were simulated with the aid of the DFT calculations. Photoionization of lanthanide 4f orbitals givesmore »« less
https://doi.org/10.1021/acs.jpcc.0c11592

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Citation Formats

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Surface strontium enrichment on highly active perovskites for oxygen electrocatalysis in solid oxide fuel cells journal, January 2012

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Resonant photoemission of single-crystal RBaCo2O5+δ (R=Gd, Dy) journal, December 2004

Electron-electron interaction and localization in d and f transition metals journal, June 1988

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Use of L-edge X-ray absorption spectroscopy to characterize multiple valence states of 3d transition metals; a new probe for mineralogical and geochemical research journal, July 1993

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A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles journal, October 2011

Systematic x-ray photoelectron spectroscopic study of La1?xSrx-based perovskite-type oxides journal, January 2002

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Oxygen electrocatalysts in metal–air batteries: from aqueous to nonaqueous electrolytes journal, January 2014

Single crystalline Pr2−xYxO3 (x=0–2) dielectrics on Si with tailored electronic and crystallographic structure journal, November 2010

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Two-dimensional chemical state plots: a standardized data set for use in identifying chemical states by x-ray photoelectron spectroscopy journal, April 1979

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Electronic excitation spectra from ab initio band-structure results for La M O 3 ( M =Cr,Mn,Fe,Co,Ni) journal, July 1996

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Characterization of La0.67Ca0.33MnO3±δ particles prepared by the sol–gel route journal, January 1998

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Oxygen x-ray emission and absorption spectra as a probe of the electronic structure of strongly correlated oxides journal, April 2008

Selection Rules and Multiplet Effects in Comparison of X-Ray Absorption and Photoemission Peak Energies journal, March 1983

Investigation of hole-doped insulating La 1 − x Sr x CrO 3 by soft-x-ray absorption spectroscopy journal, May 1996

Depth-resolved band gap in Cu(In,Ga)(S,Se)2 thin films journal, December 2008

Electronic structure of early 3 d -transition-metal oxides by analysis of the 2 p core-level photoemission spectra journal, January 1996

Title: Probing LaMO₃ Metal and Oxygen Partial Density of States Using X-ray Emission, Absorption, and Photoelectron Spectroscopy

Generalized Gradient Approximation Made Simple
journal, October 1996

On the X-ray emission spectra from FeAl
journal, December 1979

Band gap tuning of Na1−xLaxTa1−xCrxO3 for H2 generation from water under visible light irradiation
journal, October 2009

Surface strontium enrichment on highly active perovskites for oxygen electrocatalysis in solid oxide fuel cells
journal, January 2012

Oxide Interfaces--An Opportunity for Electronics
journal, March 2010

Epitaxial all‐perovskite ferroelectric field effect transistor with a memory retention
journal, April 1995

Band gaps and electronic structure of transition-metal compounds
journal, July 1985

Estimating Hybridization of Transition Metal and Oxygen States in Perovskites from O K -edge X-ray Absorption Spectroscopy
journal, January 2014

Energy band structure and X-ray emission spectra of ZrC and ZrN
journal, August 1982

Non‐stoichiometric La(1 − x)NiO(3 − δ) perovskites produced by combustion synthesis
journal, January 1999

Chemical bonding on surfaces probed by X-ray emission spectroscopy and density functional theory
journal, October 2004

The Defect Chemistry of LaMnO3±δ
journal, May 1994

Double perovskites as a family of highly active catalysts for oxygen evolution in alkaline solution
journal, September 2013

Valence Band Structure and X-ray Spectra of Oxygen-Deficient Ferrites SrFeO _x
journal, March 2010

Controlled-valence properties of ${La}_{1 - x}$ ${Sr}_{x}$ ${FeO}_{3}$ and ${La}_{1 - x}$ ${Sr}_{x}$ ${MnO}_{3}$ studied by soft-x-ray absorption spectroscopy
journal, August 1992

Covalency in Metal–Oxygen Multiple Bonds Evaluated Using Oxygen K-edge Spectroscopy and Electronic Structure Theory
journal, January 2013

Soft-x-ray emission and the local $p$ -type partial density of electronic states in $Y_{2}$ $O_{3}$ : Experiment and theory
journal, December 1996

Resonant photoemission of single-crystal RBaCo2O5+δ (R=Gd, Dy)
journal, December 2004

Electron-electron interaction and localization in d and f transition metals
journal, June 1988

Origin of ferroelectricity in perovskite oxides
journal, July 1992

Use of L-edge X-ray absorption spectroscopy to characterize multiple valence states of 3d transition metals; a new probe for mineralogical and geochemical research
journal, July 1993

LaMnO3/CdS nanocomposite: a new photocatalyst for hydrogen production from water under visible light irradiation
journal, April 2003

Non-stoichiometry, structural defects and properties of LaMnO3+δ with high δ values (0.11≤δ≤0.29)
journal, January 1997

Electronic structure and photoemission studies of late transition-metal oxides — Mott insulators and high-temperature superconductors
journal, March 1995

High-Resolution X-ray Emission and X-ray Absorption Spectroscopy
journal, June 2001

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
journal, October 2011

Systematic x-ray photoelectron spectroscopic study of La1?xSrx-based perovskite-type oxides
journal, January 2002

Oxygen 1 s x-ray-absorption edges of transition-metal oxides
journal, September 1989

Formation and migration of cation defects in the perovskite oxide LaMnO3
journal, January 1999

Oxygen electrocatalysts in metal–air batteries: from aqueous to nonaqueous electrolytes
journal, January 2014

Single crystalline Pr2−xYxO3 (x=0–2) dielectrics on Si with tailored electronic and crystallographic structure
journal, November 2010

Nonlocal screening effects in 2 p x-ray photoemission spectroscopy core-level line shapes of transition metal compounds
journal, April 1993

Interface band profiles of $Mott-insulator / Nb : {SrTiO}_{3}$ heterojunctions as investigated by optical spectroscopy
journal, November 2010

Intersite interactions in Cu L -edge XPS, XAS, and XES of doped and undoped Cu compounds
journal, February 1994

Two-dimensional chemical state plots: a standardized data set for use in identifying chemical states by x-ray photoelectron spectroscopy
journal, April 1979

Giant magnetoresistance of manganese oxides with a layered perovskite structure
journal, March 1996

Room-temperature magnetoresistance in an oxide material with an ordered double-perovskite structure
journal, October 1998

Electronic structure of 3 d -transition-metal compounds by analysis of the 2 p core-level photoemission spectra
journal, August 1992

Growth of ultrathin ZrO2 films on Si(100): Film-thickness-dependent band alignment
journal, March 2006

Valence-band photoemission and optical absorption in nickel compounds
journal, July 1984

Chemical Structures and Performance of Perovskite Oxides
journal, July 2001

Probing valence states with photoemission and inverse photoemission
journal, April 1984

Electronic structure of ${La}_{1 - x}$ ${Sr}_{x}$ ${MnO}_{3}$ studied by photoemission and x-ray-absorption spectroscopy
journal, May 1995

Electronic Structure of A- and B-Site Doped Lanthanum Manganites: A Combined X-ray Spectroscopic Study
journal, May 2005

A heteroepitaxial perovskite metal-base transistor
journal, January 2011

Systematics in band gaps and optical spectra of 3D transition metal compounds
journal, September 1990

Electronic excitation spectra from ab initio band-structure results for La M $O_{3}$ ( M =Cr,Mn,Fe,Co,Ni)
journal, July 1996

Effect of crystallinity on the magnetoresistance in perovskite manganese oxide thin films
journal, July 1997

CoL EMISSION SPECTRA OF LaCoO ₃ AT LOW TEMPERATURE
journal, April 2002

Nature of the use of adventitious carbon as a binding energy standard
journal, May 1995

Switching behavior of epitaxial perovskite manganite thin films
journal, September 1999

Fabrication of nanocrystalline LaFeO3: An efficient sol–gel auto-combustion assisted visible light responsive photocatalyst for water decomposition
journal, November 2010

Atomic multiplets at the $L_{2, 3}$ edge of 3 $d$ transition metals and the ligand K edge in x-ray absorption spectroscopy of ionic systems
journal, June 2013

Angular dependence of core hole screening in ${LiCoO}_{2}$ : A $DFT + U$ calculation of the oxygen and cobalt $K$ -edge x-ray absorption spectra
journal, March 2010

Band Theory for Ground-State Properties and Excitation Spectra of Perovskite $La M O_{3}$ ( $M =$ Mn, Fe, Co, Ni)
journal, August 1995

Ferroelectric Field Effect Transistor Based on Epitaxial Perovskite Heterostructures
journal, April 1997

Ligand field strengths and oxidation states from manganese L-edge spectroscopy
journal, October 1991

Determination of the electronic structure of transition-metal compounds: 2p x-ray photoemission spectroscopy of the nickel dihalides
journal, June 1986

An Emergent Change of Phase for Electronics
journal, March 2010

Electronic structure of $La Ni O_{3 - x}$ : An in situ soft x-ray photoemission and absorption study
journal, October 2007

Electron correlations in narrow energy bands
journal, November 1963

X-ray spectroscopic study of the electronic structure of visible-light responsive N-, C- and S-doped TiO2
journal, February 2008

Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries
journal, June 2011

Band gap, excitons, and Coulomb interaction in solid $C_{60}$
journal, June 1992

Variation of optical gaps in perovskite-type 3 d transition-metal oxides
journal, December 1993

Characterization of La0.67Ca0.33MnO3±δ particles prepared by the sol–gel route
journal, January 1998

Electronic structure and spin-state transition of ${LaCoO}_{3}$
journal, June 1993

Oxygen x-ray emission and absorption spectra as a probe of the electronic structure of strongly correlated oxides
journal, April 2008

Selection Rules and Multiplet Effects in Comparison of X-Ray Absorption and Photoemission Peak Energies
journal, March 1983

Investigation of hole-doped insulating ${La}_{1 - x}$ ${Sr}_{x}$ ${CrO}_{3}$ by soft-x-ray absorption spectroscopy
journal, May 1996

Depth-resolved band gap in Cu(In,Ga)(S,Se)2 thin films
journal, December 2008

Electronic structure of early 3 d -transition-metal oxides by analysis of the 2 p core-level photoemission spectra
journal, January 1996