Origin of Insulating Ferromagnetism in Iron Oxychalcogenide Ce2O2FeSe2

Lin, Ling-Fang; Zhang, Yang; Alvarez, Gonzalo; Moreo, Adriana; Dagotto, Elbio

doi:10.1103/physrevlett.127.077204

Origin of Insulating Ferromagnetism in Iron Oxychalcogenide Ce₂O₂FeSe₂

Journal Article · Fri Aug 13 04:00:00 EDT 2021 · Physical Review Letters

DOI:https://doi.org/10.1103/physrevlett.127.077204· OSTI ID:1817425

^[1]; ^[1]; ^[2]; ^[3]; Dagotto, Elbio ^[3]

Univ. of Tennessee, Knoxville, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

An insulating ferromagnetic (FM) phase exists in the quasi-one-dimensional iron oxychalcogenide Ce₂O₂FeSe₂, but its origin is unknown. To understand the FM mechanism, here a systematic investigation of this material is provided, analyzing the competition between ferromagnetic and antiferromagnetic tendencies and the interplay of hoppings, Coulomb interactions, Hund’s coupling, and crystal-field splittings. Overall, our intuitive analysis based on second-order perturbation theory shows that large entanglements between doubly occupied and half filled orbitals play a key role in stabilizing the FM order in Ce₂O₂FeSe₂. In addition, via many-body computational techniques applied to a multiorbital Hubbard model, the phase diagram confirms the proposed FM mechanism.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1817425

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 7 Vol. 127; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (50)

An interpretation of the magnetic properties of the perovskite-type mixed crystals La1−xSrxCoO3−λ Goodenough, John B. Journal of Physics and Chemistry of Solids, Vol. 6, Issue 2-3 https://doi.org/10.1016/0022-3697(58)90107-0	journal	August 1958
Superexchange interaction and symmetry properties of electron orbitals Kanamori, Junjiro Journal of Physics and Chemistry of Solids, Vol. 10, Issue 2-3 https://doi.org/10.1016/0022-3697(59)90061-7	journal	July 1959
Colossal magnetoresistant materials: the key role of phase separation Dagotto, Elbio; Hotta, Takashi; Moreo, Adriana Physics Reports, Vol. 344, Issue 1-3 https://doi.org/10.1016/S0370-1573(00)00121-6	journal	April 2001
wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su Computer Physics Communications, Vol. 178, Issue 9 https://doi.org/10.1016/j.cpc.2007.11.016	journal	May 2008
The density matrix renormalization group for strongly correlated electron systems: A generic implementation Alvarez, G. Computer Physics Communications, Vol. 180, Issue 9 https://doi.org/10.1016/j.cpc.2009.02.016	journal	September 2009
Na 7 [ Fe 2 S 6 ] , Na 2 [ FeS 2 ] and Na 2 [ FeSe 2 ] : New ‘reduced’ sodium chalcogenido ferrates Stüble, Pirmin; Peschke, Simon; Johrendt, Dirk Journal of Solid State Chemistry, Vol. 258 https://doi.org/10.1016/j.jssc.2017.10.033	journal	February 2018
High-Pressure Synthesis of Double Perovskite Ba ₂ NiIrO ₆ : In Search of a Ferromagnetic Insulator Feng, Hai L.; Deng, Zheng; Segre, Carlo U. Inorganic Chemistry, Vol. 60, Issue 2 https://doi.org/10.1021/acs.inorgchem.0c03402	journal	December 2020
Coupling of Crystal Structure and Magnetism in the Layered, Ferromagnetic Insulator CrI ₃ McGuire, Michael A.; Dixit, Hemant; Cooper, Valentino R. Chemistry of Materials, Vol. 27, Issue 2 https://doi.org/10.1021/cm504242t	journal	January 2015
Quantitative Interpretation of the Goodenough−Kanamori Rules: A Critical Analysis Weihe, Høgni; Güdel, Hans U. Inorganic Chemistry, Vol. 36, Issue 17 https://doi.org/10.1021/ic961502+	journal	August 1997
Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals Gong, Cheng; Li, Lin; Li, Zhenglu Nature, Vol. 546, Issue 7657 https://doi.org/10.1038/nature22060	journal	April 2017
Ferromagnetism above 1000 K in a highly cation-ordered double-perovskite insulator Sr3OsO6 Wakabayashi, Yuki K.; Krockenberger, Yoshiharu; Tsujimoto, Naoto Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-08440-6	journal	February 2019
Near-room temperature ferromagnetic insulating state in highly distorted LaCoO2.5 with CoO5 square pyramids Zhang, Qinghua; Gao, Ang; Meng, Fanqi Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-22099-y	journal	March 2021
Fingerprints of an orbital-selective Mott phase in the block magnetic state of BaFe2Se3 ladders Patel, N. D.; Nocera, A.; Alvarez, G. Communications Physics, Vol. 2, Issue 1 https://doi.org/10.1038/s42005-019-0155-3	journal	June 2019
A new iron oxyselenide Ce ₂ O ₂ FeSe ₂ : synthesis and characterisation McCabe, Emma E.; Free, David G.; Evans, John S. O. Chem. Commun., Vol. 47, Issue 4 https://doi.org/10.1039/C0CC03477K	journal	January 2011
Block–spiral magnetism: An exotic type of frustrated order Herbrych, J.; Heverhagen, J.; Alvarez, G. Proceedings of the National Academy of Sciences, Vol. 117, Issue 28 https://doi.org/10.1073/pnas.2001141117	journal	June 2020
New trends in density matrix renormalization Hallberg, Karen A. Advances in Physics, Vol. 55, Issue 5-6 https://doi.org/10.1080/00018730600766432	journal	July 2006
Theoretical and experimental studies on one-dimensional magnetic systems Steiner, M.; Villain, J.; Windsor, C. G. Advances in Physics, Vol. 25, Issue 2 https://doi.org/10.1080/00018737600101372	journal	March 1976
Theory of the Role of Covalence in the Perovskite-Type Manganites [ La , M ( II ) ] Mn O 3 Goodenough, John B. Physical Review, Vol. 100, Issue 2 https://doi.org/10.1103/PhysRev.100.564	journal	October 1955
New Approach to the Theory of Superexchange Interactions Anderson, P. W. Physical Review, Vol. 115, Issue 1 https://doi.org/10.1103/PhysRev.115.2	journal	July 1959
Antiferromagnetism. Theory of Superexchange Interaction Anderson, P. W. Physical Review, Vol. 79, Issue 2 https://doi.org/10.1103/PhysRev.79.350	journal	July 1950
Magnetic states of iron-based two-leg ladder tellurides Zhang, Yang; Lin, Ling-Fang; Moreo, Adriana Physical Review B, Vol. 100, Issue 18 https://doi.org/10.1103/PhysRevB.100.184419	journal	November 2019
Iron telluride ladder compounds: Predicting the structural and magnetic properties of BaFe 2 Te 3 Zhang, Yang; Lin, Ling-Fang; Moreo, Adriana Physical Review B, Vol. 101, Issue 14 https://doi.org/10.1103/PhysRevB.101.144417	journal	April 2020
First-principles study of the low-temperature charge density wave phase in the quasi-one-dimensional Weyl chiral compound ( TaSe 4 ) 2 I Zhang, Yang; Lin, Ling-Fang; Moreo, Adriana Physical Review B, Vol. 101, Issue 17 https://doi.org/10.1103/PhysRevB.101.174106	journal	May 2020
Prediction of exotic magnetic states in the alkali-metal quasi-one-dimensional iron selenide compound Na 2 FeSe 2 Pandey, Bradraj; Lin, Ling-Fang; Soni, Rahul Physical Review B, Vol. 102, Issue 3 https://doi.org/10.1103/PhysRevB.102.035149	journal	July 2020
Origin of the magnetic and orbital ordering in α − Sr 2 Cr O 4 Pandey, Bradraj; Zhang, Yang; Kaushal, Nitin Physical Review B, Vol. 103, Issue 4 https://doi.org/10.1103/PhysRevB.103.045115	journal	January 2021
Oxygen magnetic polarization, nodes in spin density, and zigzag spin order in oxides Lin, Ling-Fang; Kaushal, Nitin; Şen, Cengiz Physical Review B, Vol. 103, Issue 18 https://doi.org/10.1103/PhysRevB.103.184414	journal	May 2021
Peierls transition, ferroelectricity, and spin-singlet formation in monolayer VOI 2 Zhang, Yang; Lin, Ling-Fang; Moreo, Adriana Physical Review B, Vol. 103, Issue 12 https://doi.org/10.1103/PhysRevB.103.L121114	journal	March 2021
Density-matrix algorithms for quantum renormalization groups White, Steven R. Physical Review B, Vol. 48, Issue 14 https://doi.org/10.1103/PhysRevB.48.10345	journal	October 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
Maximally localized generalized Wannier functions for composite energy bands Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 56, Issue 20 https://doi.org/10.1103/PhysRevB.56.12847	journal	November 1997
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Orbital ordering as the determinant for ferromagnetism in biferroic BiMnO 3 Moreira dos Santos, A.; Cheetham, A. K.; Atou, T. Physical Review B, Vol. 66, Issue 6 https://doi.org/10.1103/PhysRevB.66.064425	journal	August 2002
Ferromagnetism in La Co O 3 Yan, J. -Q.; Zhou, J. -S.; Goodenough, J. B. Physical Review B, Vol. 70, Issue 1 https://doi.org/10.1103/PhysRevB.70.014402	journal	July 2004
Magnetism of the Fe 2 + and Ce 3 + sublattices in Ce 2 O 2 FeSe 2 : A combined neutron powder diffraction, inelastic neutron scattering, and density functional study McCabe, E. E.; Stock, C.; Bettis, J. L. Physical Review B, Vol. 90, Issue 23 https://doi.org/10.1103/PhysRevB.90.235115	journal	December 2014
Long-range ferromagnetic order in LaCoO 3 − δ epitaxial films due to the interplay of epitaxial strain and oxygen vacancy ordering Mehta, V. V.; Biskup, N.; Jenkins, C. Physical Review B, Vol. 91, Issue 14 https://doi.org/10.1103/PhysRevB.91.144418	journal	April 2015
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Electronic Structure, Phonons, and Dielectric Anomaly in Ferromagnetic Insulating Double Pervoskite La 2 NiMnO 6 Das, Hena; Waghmare, Umesh V.; Saha-Dasgupta, T. Physical Review Letters, Vol. 100, Issue 18 https://doi.org/10.1103/PhysRevLett.100.186402	journal	May 2008
Unconventional Pairing Originating from the Disconnected Fermi Surfaces of Superconducting LaFeAsO 1 − x F x Kuroki, Kazuhiko; Onari, Seiichiro; Arita, Ryotaro Physical Review Letters, Vol. 101, Issue 8 https://doi.org/10.1103/PhysRevLett.101.087004	journal	August 2008
Exotic Magnetic Order in the Orbital-Selective Mott Regime of Multiorbital Systems Rincón, Julián; Moreo, Adriana; Alvarez, Gonzalo Physical Review Letters, Vol. 112, Issue 10 https://doi.org/10.1103/PhysRevLett.112.106405	journal	March 2014
Novel Magnetic Block States in Low-Dimensional Iron-Based Superconductors Herbrych, J.; Heverhagen, J.; Patel, N. D. Physical Review Letters, Vol. 123, Issue 2 https://doi.org/10.1103/PhysRevLett.123.027203	journal	July 2019
Unveiling Electronic Correlation and the Ferromagnetic Superexchange Mechanism in the van der Waals Crystal CrSiTe 3 Zhang, Jiaxin; Cai, Xiaochan; Xia, Wei Physical Review Letters, Vol. 123, Issue 4 https://doi.org/10.1103/PhysRevLett.123.047203	journal	July 2019
Frustrated Dipole Order Induces Noncollinear Proper Ferrielectricity in Two Dimensions Lin, Ling-Fang; Zhang, Yang; Moreo, Adriana Physical Review Letters, Vol. 123, Issue 6 https://doi.org/10.1103/PhysRevLett.123.067601	journal	August 2019
Density matrix formulation for quantum renormalization groups White, Steven R. Physical Review Letters, Vol. 69, Issue 19 https://doi.org/10.1103/PhysRevLett.69.2863	journal	November 1992
Resistivity of Mixed-Phase Manganites Mayr, Matthias; Moreo, Adriana; Vergés, Jose A. Physical Review Letters, Vol. 86, Issue 1 https://doi.org/10.1103/PhysRevLett.86.135	journal	January 2001
Insulating Ferromagnetism in L a 4 B a 2 C u 2 O 10 : An Ab Initio Wannier Function Analysis Ku, Wei; Rosner, H.; Pickett, W. E. Physical Review Letters, Vol. 89, Issue 16 https://doi.org/10.1103/PhysRevLett.89.167204	journal	September 2002
Ising-Like Spin Anisotropy and Competing Antiferromagnetic-Ferromagnetic Orders in G d B a C o 2 O 5.5 Single Crystals Taskin, A. A.; Lavrov, A. N.; Ando, Yoichi Physical Review Letters, Vol. 90, Issue 22 https://doi.org/10.1103/PhysRevLett.90.227201	journal	June 2003
Orbital ordering in the layered perovskite material CsVF 4 Lin, Ling-Fang; Kaushal, Nitin; Zhang, Yang Physical Review Materials, Vol. 5, Issue 2 https://doi.org/10.1103/PhysRevMaterials.5.025001	journal	February 2021
Ferromagnetic kinetic exchange interaction in magnetic insulators Huang, Zhishuo; Liu, Dan; Mansikkamäki, Akseli Physical Review Research, Vol. 2, Issue 3 https://doi.org/10.1103/PhysRevResearch.2.033430	journal	September 2020
The density-matrix renormalization group Schollwöck, U. Reviews of Modern Physics, Vol. 77, Issue 1 https://doi.org/10.1103/RevModPhys.77.259	journal	April 2005
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011

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Origin of Insulating Ferromagnetism in Iron Oxychalcogenide Ce2O2FeSe2

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