Verwey-Type Charge Ordering and Site-Selective Mott Transition in Fe[subscript 4]O[subscript 5] unde

Layek, Samar; Greenberg, Eran; Chariton, Stella; Bykov, Maxim; Bykova, Elena; Trots, Dmytro M.; Kurnosov, Alexander V.; Chuvashova, Irina; Ovsyannikov, Sergey V.; Leonov, Ivan; Rozenberg, Gregory Kh.

doi:10.1021/jacs.2c00895

Verwey-Type Charge Ordering and Site-Selective Mott Transition in Fe[subscript 4]O[subscript 5] unde

Journal Article · 01 June 2022 · J. Am. Chem. Soc.

DOI:https://doi.org/10.1021/jacs.2c00895· OSTI ID:1900767

Layek, Samar; Greenberg, Eran; Chariton, Stella; Bykov, Maxim; Bykova, Elena; Trots, Dmytro M.; Kurnosov, Alexander V.; Chuvashova, Irina; Ovsyannikov, Sergey V.; Leonov, Ivan; Rozenberg, Gregory Kh.

Research Organization:: Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)

Sponsoring Organization:: DOE - Office Of Science; FOREIGN

OSTI ID:: 1900767

Journal Information:: J. Am. Chem. Soc., Journal Name: J. Am. Chem. Soc. Journal Issue: (23) Vol. 144

Country of Publication:: United States

Language:: ENGLISH

References (82)

Mössbauer and resistivity studies of the magnetic and electronic properties of the high-pressure phase of Fe 3 O 4 Xu, W. M.; Machavariani, G. Yu.; Rozenberg, G. Kh. Physical Review B, Vol. 70, Issue 17 https://doi.org/10.1103/PhysRevB.70.174106	journal	November 2004
Equation of state and phase diagram of FeO Fischer, Rebecca A.; Campbell, Andrew J.; Shofner, Gregory A. Earth and Planetary Science Letters, Vol. 304, Issue 3-4 https://doi.org/10.1016/j.epsl.2011.02.025	journal	April 2011
Long Range Charge Ordering in Magnetite Below the Verwey Transition Wright, J. P.; Attfield, J. P.; Radaelli, P. G. Physical Review Letters, Vol. 87, Issue 26 https://doi.org/10.1103/PhysRevLett.87.266401	journal	December 2001
Mechanism of the Verwey Transition in Magnetite Piekarz, Przemysław; Parlinski, Krzysztof; Oleś, Andrzej M. Physical Review Letters, Vol. 97, Issue 15 https://doi.org/10.1103/PhysRevLett.97.156402	journal	October 2006
Site-specific spin crossover in F e 2 Ti O 4 post-spinel under high pressure up to nearly a megabar Xu, W. M.; Hearne, G. R.; Layek, S. Physical Review B, Vol. 96, Issue 4 https://doi.org/10.1103/PhysRevB.96.045108	journal	July 2017
Electronic structure of charge-ordered Fe 3 O 4 from calculated optical, magneto-optical Kerr effect, and O K -edge x-ray absorption spectra Leonov, I.; Yaresko, A. N.; Antonov, V. N. Physical Review B, Vol. 74, Issue 16 https://doi.org/10.1103/PhysRevB.74.165117	journal	October 2006
Dynamical mean-field theory within an augmented plane-wave framework: Assessing electronic correlations in the iron pnictide LaFeAsO Aichhorn, Markus; Pourovskii, Leonid; Vildosola, Veronica Physical Review B, Vol. 80, Issue 8 https://doi.org/10.1103/PhysRevB.80.085101	journal	August 2009
Long range electronic phase separation in CaFe3O5 Hong, Ka. H.; Arevalo-Lopez, Angel M.; Cumby, James Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-05363-6	journal	July 2018
Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO Leonov, I.; Shorikov, A. O.; Anisimov, V. I. Physical Review B, Vol. 101, Issue 24 https://doi.org/10.1103/PhysRevB.101.245144	journal	June 2020
Charge order inFe2OBO3: AnLSDA+Ustudy Leonov, I.; Yaresko, A. N.; Antonov, V. N. Physical Review B, Vol. 72, Issue 1 https://doi.org/10.1103/PhysRevB.72.014407	journal	July 2005
Direct Observation of t 2 g Orbital Ordering in Magnetite Schlappa, J.; Schüßler-Langeheine, C.; Chang, C. F. Physical Review Letters, Vol. 100, Issue 2 https://doi.org/10.1103/PhysRevLett.100.026406	journal	January 2008
A new large-volume multianvil system Frost, D. J.; Poe, B. T.; Trønnes, R. G. Physics of the Earth and Planetary Interiors, Vol. 143-144 https://doi.org/10.1016/j.pepi.2004.03.003	journal	June 2004
LDA+DMFT implemented with the pseudopotential plane-wave approach Trimarchi, G.; Leonov, I.; Binggeli, N. Journal of Physics: Condensed Matter, Vol. 20, Issue 13 https://doi.org/10.1088/0953-8984/20/13/135227	journal	March 2008
Total energy calculations using DFT+DMFT: Computing the pressure phase diagram of the rare earth nickelates Park, Hyowon; Millis, Andrew J.; Marianetti, Chris A. Physical Review B, Vol. 89, Issue 24 https://doi.org/10.1103/PhysRevB.89.245133	journal	June 2014
Abnormal Elastic and Vibrational Behaviors of Magnetite at High Pressures Lin, Jung-Fu; Wu, Junjie; Zhu, Jie Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06282	journal	September 2014
Resonant X-Ray Diffraction Studies on the Charge Ordering in Magnetite Nazarenko, E.; Lorenzo, J. E.; Joly, Y. Physical Review Letters, Vol. 97, Issue 5 https://doi.org/10.1103/PhysRevLett.97.056403	journal	August 2006
Oxygen vacancy induced site-selective Mott transition in LaNiO 3 Liao, Xingyu; Singh, Vijay; Park, Hyowon Physical Review B, Vol. 103, Issue 8 https://doi.org/10.1103/PhysRevB.103.085110	journal	February 2021
Unraveling the complexity of iron oxides at high pressure and temperature: Synthesis of Fe₅O₆ Lavina, Barbara; Meng, Yue Science Advances, Vol. 1, Issue 5, Article No. e1400260 https://doi.org/10.1126/sciadv.1400260	journal	June 2015
Self-consistency over the charge density in dynamical mean-field theory: A linear muffin-tin implementation and some physical implications Pourovskii, L. V.; Amadon, B.; Biermann, S. Physical Review B, Vol. 76, Issue 23 https://doi.org/10.1103/PhysRevB.76.235101	journal	December 2007
A Room‐Temperature Verwey‐type Transition in Iron Oxide, Fe ₅ O ₆ Ovsyannikov, Sergey V.; Bykov, Maxim; Medvedev, Sergey A. Angewandte Chemie International Edition, Vol. 59, Issue 14 https://doi.org/10.1002/anie.201914988	journal	January 2020
Bond-valence parameters for solids Brese, N. E.; O'Keeffe, M. Acta Crystallographica Section B Structural Science, Vol. 47, Issue 2 https://doi.org/10.1107/S0108768190011041	journal	April 1991
Electronic correlations at paramagnetic (001) and (110) NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of (110) NiO Leonov, I.; Biermann, S. Physical Review B, Vol. 103, Issue 16 https://doi.org/10.1103/PhysRevB.103.165108	journal	April 2021
Charge disproportionation and site-selective local magnetic moments in the post-perovskite-type Fe2O3 under ultra-high pressures Leonov, Ivan; Rozenberg, Gregory Kh.; Abrikosov, Igor A. npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0225-9	journal	September 2019
Systematic study of insulator-metal transitions in perovskites RNiO3 (R=Pr,Nd,Sm,Eu) due to closing of charge-transfer gap Torrance, J.; Lacorre, P.; Nazzal, A. Physical Review B, Vol. 45, Issue 14 https://doi.org/10.1103/PhysRevB.45.8209	journal	April 1992
High-pressure magnetic, electronic, and structural properties of M F e 2 O 4 ( M = Mg , Zn , Fe ) ferric spinels Greenberg, E.; Xu, W. M.; Nikolaevsky, M. Physical Review B, Vol. 95, Issue 19 https://doi.org/10.1103/PhysRevB.95.195150	journal	May 2017
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions Georges, Antoine; Kotliar, Gabriel; Krauth, Werner Reviews of Modern Physics, Vol. 68, Issue 1 https://doi.org/10.1103/RevModPhys.68.13	journal	January 1996
Discovery of Fe7O9: a new iron oxide with a complex monoclinic structure Sinmyo, Ryosuke; Bykova, Elena; Ovsyannikov, Sergey V. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep32852	journal	September 2016
Time-resolved resonant soft x-ray diffraction with free-electron lasers: Femtosecond dynamics across the Verwey transition in magnetite Pontius, N.; Kachel, T.; Schüßler-Langeheine, C. Applied Physics Letters, Vol. 98, Issue 18 https://doi.org/10.1063/1.3584855	journal	May 2011
Full orbital calculation scheme for materials with strongly correlated electrons Anisimov, V. I.; Kondakov, D. E.; Kozhevnikov, A. V. Physical Review B, Vol. 71, Issue 12 https://doi.org/10.1103/PhysRevB.71.125119	journal	March 2005
Altered chemistry of oxygen and iron under deep Earth conditions Liu, Jin; Hu, Qingyang; Bi, Wenli Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-018-08071-3	journal	January 2019
Metal-insulator transition and local-moment collapse in negative charge transfer CaFeO 3 under pressure Leonov, I. Physical Review B, Vol. 105, Issue 3 https://doi.org/10.1103/PhysRevB.105.035157	journal	January 2022
Pressure-Induced Site-Selective Mott Insulator-Metal Transition in Fe 2 O 3 Greenberg, Eran; Leonov, Ivan; Layek, Samar Physical Review X, Vol. 8, Issue 3 https://doi.org/10.1103/PhysRevX.8.031059	journal	September 2018
Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base Haule, Kristjan Physical Review B, Vol. 75, Issue 15 https://doi.org/10.1103/PhysRevB.75.155113	journal	April 2007
Metal-insulator transition and local-moment collapse in FeO under pressure Leonov, I. Physical Review B, Vol. 92, Issue 8 https://doi.org/10.1103/PhysRevB.92.085142	journal	August 2015
Complexity in Strongly Correlated Electronic Systems Dagotto, E. Science, Vol. 309, Issue 5732 https://doi.org/10.1126/science.1107559	journal	July 2005
Speed limit of the insulator–metal transition in magnetite de Jong, S.; Kukreja, R.; Trabant, C. Nature Materials, Vol. 12, Issue 10 https://doi.org/10.1038/nmat3718	journal	July 2013
Hydrogenation-driven formation of local magnetic moments in FeO 2 H x Shorikov, Alexey O.; Poteryaev, Alexander I.; Anisimov, Vladimir I. Physical Review B, Vol. 98, Issue 16 https://doi.org/10.1103/PhysRevB.98.165145	journal	October 2018
FeO2 and FeOOH under deep lower-mantle conditions and Earth’s oxygen–hydrogen cycles Hu, Qingyang; Kim, Duck Young; Yang, Wenge Nature, Vol. 534, Issue 7606 https://doi.org/10.1038/nature18018	journal	June 2016
Influence of Molecular Orbitals on Magnetic Properties of FeO2Hx Shorikov, Alexey O.; Skornyakov, Sergey L.; Anisimov, Vladimir I. Molecules, Vol. 25, Issue 9 https://doi.org/10.3390/molecules25092211	journal	May 2020
Revealing the Complex Nature of Bonding in the Binary High-Pressure Compound FeO 2 Koemets, E.; Leonov, I.; Bykov, M. Physical Review Letters, Vol. 126, Issue 10 https://doi.org/10.1103/PhysRevLett.126.106001	journal	March 2021
Continuous-time Monte Carlo methods for quantum impurity models Gull, Emanuel; Millis, Andrew J.; Lichtenstein, Alexander I. Reviews of Modern Physics, Vol. 83, Issue 2 https://doi.org/10.1103/RevModPhys.83.349	journal	May 2011
A self-consistent DFT + DMFT scheme in the projector augmented wave method: applications to cerium, Ce ₂ O ₃ and Pu ₂ O ₃ with the Hubbard I solver and comparison to DFT + U Amadon, B. Journal of Physics: Condensed Matter, Vol. 24, Issue 7 https://doi.org/10.1088/0953-8984/24/7/075604	journal	February 2012
Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals Amadon, B.; Lechermann, F.; Georges, A. Physical Review B, Vol. 77, Issue 20 https://doi.org/10.1103/PhysRevB.77.205112	journal	May 2008
High-energy photoemission on Fe ₃ O ₄ : Small polaron physics and the Verwey transition Schrupp, D.; Sing, M.; Tsunekawa, M. Europhysics Letters (EPL), Vol. 70, Issue 6 https://doi.org/10.1209/epl/i2005-10045-y	journal	June 2005
Fe3+ spin transition in CaFe2O4 at high pressure Merlini, M.; Hanfland, M.; Gemmi, M. American Mineralogist, Vol. 95, Issue 1 https://doi.org/10.2138/am.2010.3347	journal	December 2009
Discovery of the recoverable high-pressure iron oxide Fe4O5 Lavina, B.; Dera, P.; Kim, E. Proceedings of the National Academy of Sciences, Vol. 108, Issue 42 https://doi.org/10.1073/pnas.1107573108	journal	October 2011
Structural complexity of simple Fe2O3 at high pressures and temperatures Bykova, E.; Dubrovinsky, L.; Dubrovinskaia, N. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10661	journal	February 2016
Co-emergence of magnetic order and structural fluctuations in magnetite Perversi, Giuditta; Pachoud, Elise; Cumby, James Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10949-9	journal	June 2019
Nature of the Verwey transition in magnetite ( Fe 3 O 4 ) to pressures of 16 GPa Rozenberg, Gregory Kh.; Hearne, Giovanni R.; Pasternak, Moshe P. Physical Review B, Vol. 53, Issue 10 https://doi.org/10.1103/PhysRevB.53.6482	journal	March 1996
The stability of Fe5O6 and Fe4O5 at high pressure and temperature Hikosaka, Koutaro; Sinmyo, Ryosuke; Hirose, Kei American Mineralogist, Vol. 104, Issue 9 https://doi.org/10.2138/am-2019-7097	journal	September 2019
Charge-ordering transition in iron oxide Fe4O5 involving competing dimer and trimer formation Ovsyannikov, Sergey V.; Bykov, Maxim; Bykova, Elena Nature Chemistry, Vol. 8, Issue 5 https://doi.org/10.1038/nchem.2478	journal	April 2016
Spin and charge ordering in self-doped Mott insulators Mizokawa, T.; Khomskii, D. I.; Sawatzky, G. A. Physical Review B, Vol. 61, Issue 17 https://doi.org/10.1103/PhysRevB.61.11263	journal	May 2000
Electronic Conduction of Magnetite (Fe3O4) and its Transition Point at Low Temperatures Verwey, E. J. W. Nature, Vol. 144, Issue 3642 https://doi.org/10.1038/144327b0	journal	August 1939
Evidence for the charge disproportionation of iron in extraterrestrial bridgmanite Bindi, Luca; Shim, Sang-Heon; Sharp, Thomas G. Science Advances, Vol. 6, Issue 2 https://doi.org/10.1126/sciadv.aay7893	journal	January 2020
The Verwey transition - a topical review Walz, Friedrich Journal of Physics: Condensed Matter, Vol. 14, Issue 12 https://doi.org/10.1088/0953-8984/14/12/203	journal	March 2002
Charge ordered structure of magnetite Fe 3 O 4 below the Verwey transition Wright, Jon P.; Attfield, J. Paul; Radaelli, Paolo G. Physical Review B, Vol. 66, Issue 21 https://doi.org/10.1103/PhysRevB.66.214422	journal	December 2002
Discovery of the soft electronic modes of the trimeron order in magnetite Baldini, Edoardo; Belvin, Carina A.; Rodriguez-Vega, Martin Nature Physics, Vol. 16, Issue 5 https://doi.org/10.1038/s41567-020-0823-y	journal	March 2020
Origin of the Verwey Transition in Magnetite Rozenberg, G. Kh.; Pasternak, M. P.; Xu, W. M. Physical Review Letters, Vol. 96, Issue 4 https://doi.org/10.1103/PhysRevLett.96.045705	journal	February 2006
Electronic structure calculations with dynamical mean-field theory Kotliar, G.; Savrasov, S. Y.; Haule, K. Reviews of Modern Physics, Vol. 78, Issue 3 https://doi.org/10.1103/RevModPhys.78.865	journal	August 2006
Orbital Physics in Transition-Metal Oxides Tokura, Y. Science, Vol. 288, Issue 5465 https://doi.org/10.1126/science.288.5465.462	journal	April 2000
Charge and Orbital Order in F e 3 O 4 Leonov, I.; Yaresko, A. N.; Antonov, V. N. Physical Review Letters, Vol. 93, Issue 14 https://doi.org/10.1103/PhysRevLett.93.146404	journal	September 2004
Pressure tuning of charge ordering in iron oxide Ovsyannikov, Sergey V.; Bykov, Maxim; Bykova, Elena Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-06457-x	journal	October 2018
Charge-gap formation upon the Verwey transition in Fe 3 O 4 Park, S. K.; Ishikawa, T.; Tokura, Y. Physical Review B, Vol. 58, Issue 7 https://doi.org/10.1103/PhysRevB.58.3717	journal	August 1998
Consequences of pressure-instigated spin crossover in R FeO ₃ perovskites; a volume collapse with no symmetry modification Rozenberg, G. Kh; Pasternak, M. P.; Xu, W. M. Europhysics Letters (EPL), Vol. 71, Issue 2 https://doi.org/10.1209/epl/i2005-10071-9	journal	July 2005
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
Charge-Orbital Ordering and Verwey Transition in Magnetite Jeng, Horng-Tay; Guo, G. Y.; Huang, D. J. Physical Review Letters, Vol. 93, Issue 15 https://doi.org/10.1103/PhysRevLett.93.156403	journal	October 2004
Rare-earth nickelates R NiO ₃ : thin films and heterostructures Catalano, S.; Gibert, M.; Fowlie, J. Reports on Progress in Physics, Vol. 81, Issue 4 https://doi.org/10.1088/1361-6633/aaa37a	journal	February 2018
Verwey transition in Fe 3 O 4 at high pressure: Quantum critical point at the onset of metallization Spałek, J.; Kozłowski, A.; Tarnawski, Z. Physical Review B, Vol. 78, Issue 10 https://doi.org/10.1103/PhysRevB.78.100401	journal	September 2008
Charge order and three-site distortions in the Verwey structure of magnetite Senn, Mark S.; Wright, Jon P.; Attfield, J. Paul Nature, Vol. 481, Issue 7380 https://doi.org/10.1038/nature10704	journal	December 2011
Unexpected 3+ valence of iron in FeO2, a geologically important material lying “in between” oxides and peroxides Streltsov, Sergey S.; Shorikov, Alexey O.; Skornyakov, Sergey L. Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-13312-4	journal	October 2017
Neutron-diffraction study of R NiO 3 ( R =La,Pr,Nd,Sm): Electronically induced structural changes across the metal-insulator transition García-Muñoz, J. L.; Rodríguez-Carvajal, J.; Lacorre, P. Physical Review B, Vol. 46, Issue 8 https://doi.org/10.1103/PhysRevB.46.4414	journal	August 1992
Magnetic collapse and the behavior of transition metal oxides at high pressure Leonov, I.; Pourovskii, L.; Georges, A. Physical Review B, Vol. 94, Issue 15 https://doi.org/10.1103/PhysRevB.94.155135	journal	October 2016
Single phase charge ordered stoichiometric CaFe3O5 with commensurate and incommensurate trimeron ordering Cassidy, Simon J.; Orlandi, Fabio; Manuel, Pascal Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-13450-5	journal	December 2019
Metallization of magnetite at high pressures Môri, Nobuo; Todo, Sakae; Takeshita, Nao Physica B: Condensed Matter, Vol. 312-313 https://doi.org/10.1016/S0921-4526(01)01525-3	journal	March 2002
Anharmonicity due to Electron-Phonon Coupling in Magnetite Hoesch, Moritz; Piekarz, Przemysław; Bosak, Alexey Physical Review Letters, Vol. 110, Issue 20 https://doi.org/10.1103/PhysRevLett.110.207204	journal	May 2013
Site-Selective Mott Transition in Rare-Earth-Element Nickelates Park, Hyowon; Millis, Andrew J.; Marianetti, Chris A. Physical Review Letters, Vol. 109, Issue 15 https://doi.org/10.1103/PhysRevLett.109.156402	journal	October 2012
Electronic spin transition in FeO 2 : Evidence for Fe(II) with peroxide O 2 2 − Jang, Bo Gyu; Liu, Jin; Hu, Qingyang Physical Review B, Vol. 100, Issue 1 https://doi.org/10.1103/PhysRevB.100.014418	journal	July 2019
In situ observation of the breakdown of magnetite (Fe3O4) to Fe4O5 and hematite at high pressures and temperatures Woodland, A. B.; Frost, D. J.; Trots, D. M. American Mineralogist, Vol. 97, Issue 10 https://doi.org/10.2138/am.2012.4270	journal	September 2012
Revisiting the Phase Transition of Magnetite under Pressure Chen, K.; Baudelet, F.; Mijiti, Y. The Journal of Physical Chemistry C, Vol. 123, Issue 34 https://doi.org/10.1021/acs.jpcc.9b04140	journal	July 2019
Equation of state of magnetite and its high-pressure modification: Thermodynamics of the Fe-O system at high pressure Haavik, Camilla; Stølen, Svein; Fjellvåg, Helmer American Mineralogist, Vol. 85, Issue 3-4 https://doi.org/10.2138/am-2000-0413	journal	March 2000
Metal-insulator transitions Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263 https://doi.org/10.1103/RevModPhys.70.1039	journal	October 1998
Trimeron-phonon coupling in magnetite Piekarz, Przemysław; Legut, Dominik; Baldini, Edoardo Physical Review B, Vol. 103, Issue 10 https://doi.org/10.1103/PhysRevB.103.104303	journal	March 2021

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