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

Hartley, P.; Egdell, R. G.; Zhang, K. H.  L.; Hohmann, M. V.; Piper, L. F.  J.; Morgan, D. J.; Scanlon, D. O.; Williamson, B. A.  D.; Regoutz, A.

doi:10.1021/acs.jpcc.0c11592

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

Journal Article · Thu Mar 11 00:00:00 EST 2021 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.0c11592· OSTI ID:1816449

Hartley, P. ^[1]; Egdell, R. G. ^[2]; ^[3]; Hohmann, M. V. ^[4]; ^[5]; ^[6]; ^[7]; ^[8]; ^[9]

Univ. of Oxford (United Kingdom). Dept. of Chemistry. Inorganic Chemistry Lab.; OSTI
Univ. of Oxford (United Kingdom). Dept. of Chemistry. Inorganic Chemistry Lab.
Univ. of Oxford (United Kingdom). Dept. of Chemistry. Inorganic Chemistry Lab.; Xiamen Univ. (China). College of Chemistry and Chemical Engineering. State Key Lab. of Physical Chemistry of Solid Surfaces
Univ. of Oxford (United Kingdom). Dept. of Chemistry. Inorganic Chemistry Lab.; Technische Universität Darmstadt (Germany). Inst. of Materials Science/ Surface Science Division
Univ. of Warwick, Coventry (United Kingdom); Binghamton Univ., NY (United States). Dept. of Applied Physics & Astronomy
Cardiff Univ., Cardiff (United Kingdom). School of Chemistry. Cardiff Catalysis Inst.
Univ. College London (United Kingdom). Dept. of Chemistry; Univ. College London (United Kingdom). Thomas Young Centre; Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Diamond Light Source, Ltd.
Norwegian Univ. of Science and Technology (NTNU), Trondheim (Norway). Dept. of Materials Science and Engineering
Univ. College London (United Kingdom). Dept. of Chemistry. Inorganic Chemistry Lab.; Univ. College London (United Kingdom). Dept. of Chemistry

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 gives rise to a complex final-state multiplet structure in the valence region for the 4fⁿ compounds PrInO₃, NdInO₃, and SmInO₃, and the overall photoemission spectral profiles were shown to be a superposition of final-state 4f^n-1 terms onto the cross-section weighted partial densities of states from the other orbitals. The occupied 4f states are stabilized in moving across the series Pr-Nd-Sm. Band gaps were measured using diffuse reflectance spectroscopy. These results demonstrated that the band gap of LaInO₃ is 4.32 eV, in agreement with DFT calculations. This is significantly larger than a band gap of 2.2 eV first proposed in 1967 and based on the idea that In 4d states lie above the top of the O 2p valence band. However, both DFT and X-ray spectroscopy show that In 4d is a shallow core level located well below the bottom of the valence band. Band gaps greater than 4 eV were observed for NdInO₃ and SmInO₃, but a lower gap of 3.6 eV for PrInO₃ was shown to arise from the occupied Pr 4f states lying above the main O 2p valence band.

View Accepted Manuscript (DOE)

Sponsoring Organization:: EPSRC; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1816449

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 11 Vol. 125; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (80)

Preferential occupancy of Ca2+ dopant in La1-x Ca x InO3-δ (x = 0–0.20) perovskite: structural and electrical properties Sood, Kapil; Singh, K.; Basu, Suddhasatwa Ionics, Vol. 21, Issue 10 https://doi.org/10.1007/s11581-015-1461-8	journal	June 2015
First Principle Insight into the Structural, Optoelectronic, Half Metallic, and Mechanical Properties of Cubic Perovskite NdInO3 Butt, Mehwish K.; Yaseen, Muhammad; Ghaffar, Abdul Arabian Journal for Science and Engineering, Vol. 45, Issue 6 https://doi.org/10.1007/s13369-020-04576-6	journal	May 2020
The coefficients of fractional parentage for ionization of partly filled f shells compared with photoelectron spectra of lanthanide compounds and metals Cox, P. Chemical Physics Letters, Vol. 22, Issue 2 https://doi.org/10.1016/0009-2614(73)89501-6	journal	October 1973
Final-state intensities in photoelectron spectra of 4f electrons as predicted by relativistic calculations Beatham, N.; Cox, P. A.; Orchard, A. F. Chemical Physics Letters, Vol. 63, Issue 1 https://doi.org/10.1016/0009-2614(79)80458-3	journal	May 1979
Stability and structure of noncentrosymmetric hexagonal LnInO3 (Ln = Eu, Gd, Tb, Dy, Ho, Y) Pistorius, C. W. F. T.; Kruger, G. J. Journal of Inorganic and Nuclear Chemistry, Vol. 38, Issue 8 https://doi.org/10.1016/0022-1902(76)90011-7	journal	January 1976
The electrical properties and band structure of doped LaInO3 Rogers, D. B.; Honig, J. M.; Goodenough, J. B. Materials Research Bulletin, Vol. 2, Issue 2 https://doi.org/10.1016/0025-5408(67)90061-x	journal	February 1967
Metallic oxides Goodenough, J. Progress in Solid State Chemistry, Vol. 5 https://doi.org/10.1016/0079-6786(71)90018-5	journal	January 1971
Atomic subshell photoionization cross sections and asymmetry parameters: 1 ⩽ Z ⩽ 103 Yeh, J. J.; Lindau, I. Atomic Data and Nuclear Data Tables, Vol. 32, Issue 1 https://doi.org/10.1016/0092-640x(85)90016-6	journal	January 1985
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
On the involvement of the shallow core 5d level in the bonding in HgO Glans, Per-Anders; Learmonth, Timothy; McGuinness, Cormac Chemical Physics Letters, Vol. 399, Issue 1-3 https://doi.org/10.1016/j.cplett.2004.09.145	journal	November 2004
Influence of temperature on the epitaxial growth of In2O3 thin films on Y-ZrO2(111) Zhang, K. H. L.; Lazarov, V. K.; Lai, H. H. -C. Journal of Crystal Growth, Vol. 318, Issue 1 https://doi.org/10.1016/j.jcrysgro.2010.10.143	journal	March 2011
Excitation and photoluminescence spectra of single- and non-single-phased phosphors based on LaInO3 doped with Dy3+, Ho3+ activators and Sb3+ probable sensitizer Yukhno, E. K.; Bashkirov, L. A.; Pershukevich, P. P. Journal of Luminescence, Vol. 190 https://doi.org/10.1016/j.jlumin.2017.05.064	journal	October 2017
Spectroscopy of Mn4+ in orthorhombic perovskite, LaInO3 Srivastava, A. M.; Comanzo, H. A.; Smith, D. J. Journal of Luminescence, Vol. 206 https://doi.org/10.1016/j.jlumin.2018.10.090	journal	February 2019
Oxide ion diffusion in Ba-doped LaInO3 perovskite: A molecular dynamics study Byeon, Dae-Seop; Jeong, Seong-Min; Hwang, Kuk-Jin Journal of Power Sources, Vol. 222 https://doi.org/10.1016/j.jpowsour.2012.08.091	journal	January 2013
Molecular dynamics simulation of the effect of dopant distribution homogeneity on the oxide ion conductivity of Ba-doped LaInO3 Yoon, Mi-Young; Hwang, Kuk-Jin; Byeon, Dae-Seop Journal of Power Sources, Vol. 248 https://doi.org/10.1016/j.jpowsour.2013.10.054	journal	February 2014
Co-existence of cubic and orthorhombic phases in Ba-doped LaInO3 and their effect on conductivity Sood, Kapil; Singh, K.; Pandey, O. P. Physica B: Condensed Matter, Vol. 456 https://doi.org/10.1016/j.physb.2014.08.036	journal	January 2015
Factors affecting the efficiency of a water splitting photocatalyst: A perspective Gupta, Narendra M. Renewable and Sustainable Energy Reviews, Vol. 71 https://doi.org/10.1016/j.rser.2016.12.086	journal	May 2017
Structure, point defects and ion migration in LaInO3 Ruiz-Trejo, E.; Tavizón, G.; Arroyo-Landeros, A. Journal of Physics and Chemistry of Solids, Vol. 64, Issue 3 https://doi.org/10.1016/s0022-3697(02)00358-x	journal	March 2003
Identification of Lone-Pair Surface States on Indium Oxide Davies, Daniel W.; Walsh, Aron; Mudd, James J. The Journal of Physical Chemistry C, Vol. 123, Issue 3 https://doi.org/10.1021/acs.jpcc.8b08623	journal	December 2018
Electronic Structure of Lanthanide-Doped Bismuth Vanadates: A Systematic Study by X-ray Photoelectron and Optical Spectroscopies Robinson, Matthew D. M.; Oropeza, Freddy E.; Cui, Meiyan The Journal of Physical Chemistry C, Vol. 123, Issue 14 https://doi.org/10.1021/acs.jpcc.8b10573	journal	March 2019
Origin of High Mobility in Molybdenum-Doped Indium Oxide Bhachu, Davinder S.; Scanlon, David O.; Sankar, Gopinathan Chemistry of Materials, Vol. 27, Issue 8 https://doi.org/10.1021/cm503896h	journal	April 2015
Surface Structure and Electronic Properties of In ₂ O ₃ (111) Single-Crystal Thin Films Grown on Y-Stabilized ZrO ₂ (111) Zhang, K. H. L.; Payne, D. J.; Palgrave, R. G. Chemistry of Materials, Vol. 21, Issue 19 https://doi.org/10.1021/cm901127r	journal	October 2009
Probing the Electronic Structures of Ternary Perovskite and Pyrochlore Oxides Containing Sn ⁴⁺ or Sb ⁵⁺ Mizoguchi, Hiroshi; Eng, Hank W.; Woodward, Patrick M. Inorganic Chemistry, Vol. 43, Issue 5 https://doi.org/10.1021/ic034551c	journal	March 2004
Crystal Structure and Morphology Evolution in the LaXO ₃ , X = Al, Ga, In Nano-Oxide Series. Consequences for the Synthesis of Luminescent Phosphors Pazik, Robert; Seisenbaeva, Gulaim A.; Wiglusz, Rafal J. Inorganic Chemistry, Vol. 50, Issue 7 https://doi.org/10.1021/ic102386e	journal	April 2011
Surface Energies Control the Self-Organization of Oriented In ₂ O ₃ Nanostructures on Cubic Zirconia Zhang, Kelvin H. L.; Walsh, Aron; Catlow, C. Richard A. Nano Letters, Vol. 10, Issue 9 https://doi.org/10.1021/nl102403t	journal	September 2010
Size-Dependent Shape and Tilt Transitions in In ₂ O ₃ Nanoislands Grown on Cubic Y-Stabilized ZrO ₂ (001) by Molecular Beam Epitaxy Zhang, Kelvin H. L.; Bourlange, Anne; Egdell, Russell G. ACS Nano, Vol. 6, Issue 8 https://doi.org/10.1021/nn301382j	journal	July 2012
A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface Ohtomo, A.; Hwang, H. Y. Nature, Vol. 427, Issue 6973 https://doi.org/10.1038/nature02308	journal	January 2004
Interface polarization model for a 2-dimensional electron gas at the BaSnO3/LaInO3 interface Kim, Young Mo; Markurt, T.; Kim, Youjung Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-52772-8	journal	November 2019
High temperature neutron diffraction studies of PrInO ₃ and the measures of perovskite structure distortion Baszczuk, A.; Dabrowski, B.; Avdeev, M. Dalton Transactions, Vol. 44, Issue 23 https://doi.org/10.1039/c4dt03881a	journal	January 2015
Rare earth indates (RE: La–Yb): influence of the synthesis route and heat treatment on the crystal structure Shukla, Rakesh; Grover, Vinita; Srinivasu, Kancharlapalli Dalton Transactions, Vol. 47, Issue 19 https://doi.org/10.1039/c7dt04849a	journal	January 2018
Soft x‐ray emission spectroscopy using monochromatized synchrotron radiation (invited) Nordgren, J.; Bray, G.; Cramm, S. Review of Scientific Instruments, Vol. 60, Issue 7 https://doi.org/10.1063/1.1140929	journal	July 1989
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
Electronic structure of In2O3 from resonant x-ray emission spectroscopy Piper, L. F. J.; DeMasi, A.; Cho, S. W. Applied Physics Letters, Vol. 94, Issue 2 https://doi.org/10.1063/1.3070524	journal	January 2009
La-doped BaSnO ₃ —Degenerate perovskite transparent conducting oxide: Evidence from synchrotron x-ray spectroscopy Sallis, S.; Scanlon, D. O.; Chae, S. C. Applied Physics Letters, Vol. 103, Issue 4 https://doi.org/10.1063/1.4816511	journal	July 2013
All-perovskite transparent high mobility field effect using epitaxial BaSnO ₃ and LaInO ₃ Kim, Useong; Park, Chulkwon; Ha, Taewoo APL Materials, Vol. 3, Issue 3 https://doi.org/10.1063/1.4913587	journal	March 2015
BaSnO ₃ as a channel material in perovskite oxide heterostructures Krishnaswamy, Karthik; Bjaalie, Lars; Himmetoglu, Burak Applied Physics Letters, Vol. 108, Issue 8 https://doi.org/10.1063/1.4942366	journal	February 2016
Conducting interface states at LaInO ₃ /BaSnO ₃ polar interface controlled by Fermi level Kim, Useong; Park, Chulkwon; Kim, Young Mo APL Materials, Vol. 4, Issue 7 https://doi.org/10.1063/1.4959960	journal	July 2016
Single crystal growth and optical properties of a transparent perovskite oxide LaInO ₃ Jang, Dong Hyun; Lee, Woong-Jhae; Sohn, Egon Journal of Applied Physics, Vol. 121, Issue 12 https://doi.org/10.1063/1.4977863	journal	March 2017
Interface energy band alignment at the all-transparent p-n heterojunction based on NiO and BaSnO ₃ Zhang, Jiaye; Han, Shaobo; Luo, Weihuang Applied Physics Letters, Vol. 112, Issue 17 https://doi.org/10.1063/1.5029422	journal	April 2018
LaInO ₃ /BaSnO ₃ polar interface on MgO substrates Kim, Youjung; Kim, Young Mo; Shin, Juyeon APL Materials, Vol. 6, Issue 9 https://doi.org/10.1063/1.5046368	journal	September 2018
Structural characterization of the LaInO ₃ /BaSnO ₃ interface via synchrotron scattering Lau, Claudia; Kim, Youjung; Albright, Stephen APL Materials, Vol. 7, Issue 3 https://doi.org/10.1063/1.5084058	journal	March 2019
First-principles investigation of LaGaO ₃ and LaInO ₃ lanthanum perovskite oxides Erkişi, Aytaç; Gökoğlu, Gökhan; Sürücü, Gökhan Philosophical Magazine, Vol. 96, Issue 19 https://doi.org/10.1080/14786435.2016.1189100	journal	May 2016
Half-metallic ferromagnetism in cubic perovskite type NdInO ₃ Monir, Mohammed El Amine Philosophical Magazine, Vol. 100, Issue 19 https://doi.org/10.1080/14786435.2020.1778203	journal	June 2020
The sodium tungsten bronzes: a study of the changes in electronic structure with composition using high-resolution electron spectroscopy Hill, M. D.; Egdell, R. G. Journal of Physics C: Solid State Physics, Vol. 16, Issue 32 https://doi.org/10.1088/0022-3719/16/32/013	journal	November 1983
The metal-to-semiconductor transition in ternary ruthenium (IV) oxides: a study by electron spectroscopy Cox, P. A.; Egdell, R. G.; Goodenough, J. B. Journal of Physics C: Solid State Physics, Vol. 16, Issue 32 https://doi.org/10.1088/0022-3719/16/32/014	journal	November 1983
Study of the 4f and valence band density of states in rare-earth metals. I. Theory of the 4f states Cox, P. A.; Lang, J. K.; Baer, Y. Journal of Physics F: Metal Physics, Vol. 11, Issue 1 https://doi.org/10.1088/0305-4608/11/1/014	journal	January 1981
Calculated photoemission spectra of the 4f states in the rare-earth metals Gerken, F. Journal of Physics F: Metal Physics, Vol. 13, Issue 3 https://doi.org/10.1088/0305-4608/13/3/021	journal	March 1983
An experimental and theoretical investigation of the electronic structure of CdO Dou, Y.; Egdell, R. G.; Law, D. S. L. Journal of Physics: Condensed Matter, Vol. 10, Issue 38 https://doi.org/10.1088/0953-8984/10/38/006	journal	September 1998
Thickness dependence of the strain, band gap and transport properties of epitaxial In ₂ O ₃ thin films grown on Y-stabilised ZrO ₂ (111) Zhang, K. H. L.; Lazarov, V. K.; Veal, T. D. Journal of Physics: Condensed Matter, Vol. 23, Issue 33 https://doi.org/10.1088/0953-8984/23/33/334211	journal	August 2011
Remote Doping of the Two-Dimensional-Electron-Gas State at the La In O 3 / Ba Sn O 3 Polar Interface Shin, Juyeon; Kim, Young Mo; Park, Chulkwon Physical Review Applied, Vol. 13, Issue 6 https://doi.org/10.1103/physrevapplied.13.064066	journal	June 2020
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
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/physrevb.49.14251	journal	May 1994
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
Comparison of the energies of vanadium donor levels in doped SnO 2 and TiO 2 Taverner, A. E.; Rayden, C.; Warren, S. Physical Review B, Vol. 51, Issue 11 https://doi.org/10.1103/physrevb.51.6833	journal	March 1995
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
Influence of shallow core-level hybridization on the electronic structure of post-transition-metal oxides studied using soft X-ray emission and absorption McGuinness, Cormac; Stagarescu, Cristian B.; Ryan, Philip J. Physical Review B, Vol. 68, Issue 16 https://doi.org/10.1103/physrevb.68.165104	journal	October 2003
Band structure of indium oxide: Indirect versus direct band gap Erhart, Paul; Klein, Andreas; Egdell, Russell G. Physical Review B, Vol. 75, Issue 15 https://doi.org/10.1103/physrevb.75.153205	journal	April 2007
Indium-oxide polymorphs from first principles: Quasiparticle electronic states Fuchs, F.; Bechstedt, F. Physical Review B, Vol. 77, Issue 15 https://doi.org/10.1103/physrevb.77.155107	journal	April 2008
On-site interband excitations in resonant inelastic x-ray scattering from Cu 2 O Hu, J. P.; Payne, D. J.; Egdell, R. G. Physical Review B, Vol. 77, Issue 15 https://doi.org/10.1103/physrevb.77.155115	journal	April 2008
Band gap, electronic structure, and surface electron accumulation of cubic and rhombohedral In 2 O 3 King, P. D. C.; Veal, T. D.; Fuchs, F. Physical Review B, Vol. 79, Issue 20 https://doi.org/10.1103/physrevb.79.205211	journal	May 2009
Electronic structure of In 2 O 3 and Sn-doped In 2 O 3 by hard x-ray photoemission spectroscopy Körber, C.; Krishnakumar, V.; Klein, A. Physical Review B, Vol. 81, Issue 16 https://doi.org/10.1103/physrevb.81.165207	journal	April 2010
Tilting during island growth of In 2 O 3 on Y-stabilized ZrO 2 ( 001 ) revealed by high-resolution x-ray diffraction Cowley, R. A.; Bourlange, A.; Hutchison, J. L. Physical Review B, Vol. 82, Issue 16 https://doi.org/10.1103/physrevb.82.165312	journal	October 2010
Defect engineering of BaSnO 3 for high-performance transparent conducting oxide applications Scanlon, David O. Physical Review B, Vol. 87, Issue 16 https://doi.org/10.1103/physrevb.87.161201	journal	April 2013
Nature of the Band Gap of In 2 O 3 Revealed by First-Principles Calculations and X-Ray Spectroscopy Walsh, Aron; Da Silva, Juarez L. F.; Wei, Su-Huai Physical Review Letters, Vol. 100, Issue 16 https://doi.org/10.1103/physrevlett.100.167402	journal	April 2008
Microscopic Origin of Electron Accumulation in In 2 O 3 Zhang, K. H. L.; Egdell, R. G.; Offi, F. Physical Review Letters, Vol. 110, Issue 5 https://doi.org/10.1103/physrevlett.110.056803	journal	January 2013
Direct Observation of Electrostatically Driven Band Gap Renormalization in a Degenerate Perovskite Transparent Conducting Oxide Lebens-Higgins, Z.; Scanlon, D. O.; Paik, H. Physical Review Letters, Vol. 116, Issue 2 https://doi.org/10.1103/physrevlett.116.027602	journal	January 2016
Band-Gap Assignment in Sn O 2 by Two-Photon Spectroscopy Fröhlich, D.; Kenklies, R.; Helbig, R. Physical Review Letters, Vol. 41, Issue 25 https://doi.org/10.1103/physrevlett.41.1750	journal	December 1978
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
Electronic Origins of Structural Distortions in Post-Transition Metal Oxides: Experimental and Theoretical Evidence for a Revision of the Lone Pair Model Payne, D. J.; Egdell, R. G.; Walsh, A. Physical Review Letters, Vol. 96, Issue 15 https://doi.org/10.1103/physrevlett.96.157403	journal	April 2006
Lanthanum indium oxide from X-ray powder diffraction Park, Hyun Min; Lee, Hwack Joo; Park, Sang Hyun Acta Crystallographica Section C Crystal Structure Communications, Vol. 59, Issue 12 https://doi.org/10.1107/s0108270103024806	journal	November 2003
The compositional dependence of octahedral tilting in orthorhombic and tetragonal perovskites Thomas, N. W. Acta Crystallographica Section B Structural Science, Vol. 52, Issue 1 https://doi.org/10.1107/s0108768195006100	journal	February 1996
A New Global Parameterization of Perovskite Structures Thomas, N. W. Acta Crystallographica Section B Structural Science, Vol. 54, Issue 5 https://doi.org/10.1107/s0108768198001979	journal	October 1998
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/s0567739476001551	journal	September 1976
The classification of tilted octahedra in perovskites Glazer, A. M. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 28, Issue 11 https://doi.org/10.1107/s0567740872007976	journal	November 1972
High Mobility in a Stable Transparent Perovskite Oxide Kim, Hyung Joon; Kim, Useong; Kim, Hoon Min Applied Physics Express, Vol. 5, Issue 6 https://doi.org/10.1143/apex.5.061102	journal	May 2012
Study on Electronic Structure and Optoelectronic Properties of Indium Oxide by First-Principles Calculations Odaka, Hidefumi; Iwata, Shuichi; Taga, Naoaki Japanese Journal of Applied Physics, Vol. 36, Issue Part 1, No. 9A https://doi.org/10.1143/jjap.36.5551	journal	September 1997
Electronic Structure Analyses of Sn-doped In ₂ O ₃ Odaka, Hidefumi; Shigesato, Yuzo; Murakami, Takashi Japanese Journal of Applied Physics, Vol. 40, Issue Part 1, No. 5A https://doi.org/10.1143/jjap.40.3231	journal	May 2001
Molecular Dynamics Simulation of Oxygen Ion Conduction in Orthorhombic Perovskite Ba-Doped LaInO₃ Using Cubic and Orthorhombic Model Hwang, Kuk-Jin; Yoon, Miyoung; Hwang, Hae-Jin Journal of Nanoscience and Nanotechnology, Vol. 15, Issue 11 https://doi.org/10.1166/jnn.2015.11540	journal	November 2015
Structural, photocatalytic, and photophysical properties of perovskite MSnO ₃ (M = Ca, Sr, and Ba) photocatalysts Zhang, Weifeng; Tang, Junwang; Ye, Jinhua Journal of Materials Research, Vol. 22, Issue 7 https://doi.org/10.1557/jmr.2007.0259	journal	July 2007
sumo: Command-line tools for plotting and analysis of periodic ab initio calculations M. Ganose, Alex; J. Jackson, Adam; O. Scanlon, David Journal of Open Source Software, Vol. 3, Issue 28 https://doi.org/10.21105/joss.00717	journal	August 2018

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

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