Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension

Kaushal, Nitin; Herbrych, Jacek W.; Nocera, Alberto; Alvarez, Gonzalo; Moreo, Adriana; Reboredo, Fernando A.; Dagotto, Elbio R.

doi:10.1103/PhysRevB.96.155111

Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension

Journal Article · Mon Oct 09 00:00:00 EDT 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.96.155111· OSTI ID:1413618

Kaushal, Nitin ^[1]; Herbrych, Jacek W. ^[1]; ^[1]; ^[2]; Moreo, Adriana ^[1]; ^[2]; Dagotto, Elbio R. ^[1]

The Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Using the density matrix renormalization group technique we study the effect of spin-orbit coupling on a three-orbital Hubbard model in the (t_{2_g})⁴ sector and in one dimension. Fixing the Hund coupling to a robust value compatible with some multiorbital materials, we present the phase diagram varying the Hubbard U and spin-orbit coupling λ, at zero temperature. Our results are shown to be qualitatively similar to those recently reported using the dynamical mean-field theory in higher dimensions, providing a robust basis to approximate many-body techniques. Among many results, we observe an interesting transition from an orbital-selective Mott phase to an excitonic insulator with increasing λ at intermediate U. In the strong U coupling limit, we find a nonmagnetic insulator with an effective angular momentum <(J^eff)²>≠0 near the excitonic phase, smoothly connected to the <(J^eff)²>=0 regime. In conclusion, we also provide a list of quasi-one-dimensional materials where the physics discussed in this paper could be realized.

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) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1413618

Alternate ID(s):: OSTI ID: 1398741

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 15 Vol. 96; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (65)

A Family of One-Dimensional Oxides: Sr3MlrO6 (M = Ni, Cu, Zn): Structure and Magnetic Properties Nguyen, T. N.; zur Loye, H. -C. Journal of Solid State Chemistry, Vol. 117, Issue 2 https://doi.org/10.1006/jssc.1995.1277	journal	July 1995
Charge density wave formation accompanying ferromagnetic ordering in quasi-one-dimensional BaIrO3 Cao, G.; Crow, J. E.; Guertin, R. P. Solid State Communications, Vol. 113, Issue 11 https://doi.org/10.1016/S0038-1098(99)00532-3	journal	February 2000
The Excitonic State at the Semiconductor-Semimetal Transition Halperin, B. I.; Rice, T. M. Solid State Physics https://doi.org/10.1016/S0081-1947(08)60740-7	book	January 1968
High-pressure synthesis of one-dimensional alkaline-earth palladates Wang, Yanhui; Walker, David; Chen, Bai-Hao Journal of Alloys and Compounds, Vol. 285, Issue 1-2 https://doi.org/10.1016/S0925-8388(99)00008-0	journal	June 1999
New hybrid lead iodides: From one-dimensional chain to two-dimensional layered perovskite structure Xiong, Kecai; Liu, Wei; Teat, Simon J. Journal of Solid State Chemistry, Vol. 230 https://doi.org/10.1016/j.jssc.2015.07.004	journal	October 2015
Influence of structural distortions on the Ir magnetism in Ba2−xSrxYIrO6 double perovskites Phelan, Brendan F.; Seibel, Elizabeth M.; Badoe, Daniel Solid State Communications, Vol. 236 https://doi.org/10.1016/j.ssc.2016.03.017	journal	June 2016
Electronic origin of high-temperature superconductivity in single-layer FeSe superconductor Liu, Defa; Zhang, Wenhao; Mou, Daixiang Nature Communications, Vol. 3, Issue 1 https://doi.org/10.1038/ncomms1946	journal	January 2012
Magnetism and its microscopic origin in iron-based high-temperature superconductors Dai, Pengcheng; Hu, Jiangping; Dagotto, Elbio Nature Physics, Vol. 8, Issue 10 https://doi.org/10.1038/nphys2438	journal	October 2012
Direct observation of spin–orbit coupling in iron-based superconductors Borisenko, S. V.; Evtushinsky, D. V.; Liu, Z. -H. Nature Physics, Vol. 12, Issue 4 https://doi.org/10.1038/nphys3594	journal	December 2015
The puzzle of high temperature superconductivity in layered iron pnictides and chalcogenides Johnston, David C. Advances in Physics, Vol. 59, Issue 6 https://doi.org/10.1080/00018732.2010.513480	journal	October 2010
Gap symmetry and structure of Fe-based superconductors Hirschfeld, P. J.; Korshunov, M. M.; Mazin, I. I. Reports on Progress in Physics, Vol. 74, Issue 12 https://doi.org/10.1088/0034-4885/74/12/124508	journal	October 2011
Excitonic condensation in systems of strongly correlated electrons Kuneš, Jan Journal of Physics: Condensed Matter, Vol. 27, Issue 33 https://doi.org/10.1088/0953-8984/27/33/333201	journal	July 2015
Excitonic Insulator Jérome, D.; Rice, T. M.; Kohn, W. Physical Review, Vol. 158, Issue 2 https://doi.org/10.1103/PhysRev.158.462	journal	June 1967
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
Localized-to-itinerant electron transition in Sr 2 Ir 1 − x Ru x O 4 Cava, R. J.; Batlogg, B.; Kiyono, K. Physical Review B, Vol. 49, Issue 17 https://doi.org/10.1103/PhysRevB.49.11890	journal	May 1994
Structure and magnetic properties of Sr 2 − x A x IrO 4 ( A =Ca and Ba) Shimura, Tetsuo; Inaguma, Yoshiyuki; Nakamura, Tetsuro Physical Review B, Vol. 52, Issue 13 https://doi.org/10.1103/PhysRevB.52.9143	journal	October 1995
Weak ferromagnetism, metal-to-nonmetal transition, and negative differential resistivity in single-crystal Sr 2 IrO 4 Cao, G.; Bolivar, J.; McCall, S. Physical Review B, Vol. 57, Issue 18 https://doi.org/10.1103/PhysRevB.57.R11039	journal	May 1998
Density matrix renormalization group algorithms with a single center site White, Steven R. Physical Review B, Vol. 72, Issue 18 https://doi.org/10.1103/PhysRevB.72.180403	journal	November 2005
Partial antiferromagnetism in spin-chain Sr 5 Rh 4 O 12 , Ca 5 Ir 3 O 12 , and Ca 4 Ir O 6 single crystals Cao, G.; Durairaj, V.; Chikara, S. Physical Review B, Vol. 75, Issue 13 https://doi.org/10.1103/PhysRevB.75.134402	journal	April 2007
Ba 2 IrO 4 : A spin-orbit Mott insulating quasi-two-dimensional antiferromagnet Okabe, H.; Isobe, M.; Takayama-Muromachi, E. Physical Review B, Vol. 83, Issue 15 https://doi.org/10.1103/PhysRevB.83.155118	journal	April 2011
Post-perovskite CaIrO 3 : A j = 1 / 2 quasi-one-dimensional antiferromagnet Bogdanov, Nikolay A.; Katukuri, Vamshi M.; Stoll, Hermann Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevB.85.235147	journal	June 2012
Theoretical study of insulating mechanism in multiorbital Hubbard models with a large spin-orbit coupling: Slater versus Mott scenario in Sr 2 IrO 4 Watanabe, Hiroshi; Shirakawa, Tomonori; Yunoki, Seiji Physical Review B, Vol. 89, Issue 16 https://doi.org/10.1103/PhysRevB.89.165115	journal	April 2014
Quantum phase transition between orbital-selective Mott states in Hund's metals Rincón, Julián; Moreo, Adriana; Alvarez, Gonzalo Physical Review B, Vol. 90, Issue 24 https://doi.org/10.1103/PhysRevB.90.241105	journal	December 2014
Roles of Hund's rule coupling in excitonic density-wave states Kaneko, Tatsuya; Ohta, Yukinori Physical Review B, Vol. 90, Issue 24 https://doi.org/10.1103/PhysRevB.90.245144	journal	December 2014
Novel magnetic state in d 4 Mott insulators Meetei, O. Nganba; Cole, William S.; Randeria, Mohit Physical Review B, Vol. 91, Issue 5 https://doi.org/10.1103/PhysRevB.91.054412	journal	February 2015
Spin-orbit-induced exotic insulators in a three-orbital Hubbard model with ( t 2 g ) 5 electrons Sato, Toshihiro; Shirakawa, Tomonori; Yunoki, Seiji Physical Review B, Vol. 91, Issue 12 https://doi.org/10.1103/PhysRevB.91.125122	journal	March 2015
Coexisting charge and magnetic orders in the dimer-chain iridate B a 5 AlI r 2 O 11 Terzic, J.; Wang, J. C.; Ye, Feng Physical Review B, Vol. 91, Issue 23 https://doi.org/10.1103/PhysRevB.91.235147	journal	June 2015
Breakdown of J = 0 nonmagnetic state in d 4 iridate double perovskites: A first-principles study Bhowal, Sayantika; Baidya, Santu; Dasgupta, Indra Physical Review B, Vol. 92, Issue 12 https://doi.org/10.1103/PhysRevB.92.121113	journal	September 2015
Ba 2 YIrO 6 : A cubic double perovskite material with Ir 5 + ions Dey, T.; Maljuk, A.; Efremov, D. V. Physical Review B, Vol. 93, Issue 1 https://doi.org/10.1103/PhysRevB.93.014434	journal	January 2016
Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model Li, S.; Kaushal, N.; Wang, Y. Physical Review B, Vol. 94, Issue 23 https://doi.org/10.1103/PhysRevB.94.235126	journal	December 2016
Effective magnetic interactions in spin-orbit coupled d 4 Mott insulators Svoboda, Christopher; Randeria, Mohit; Trivedi, Nandini Physical Review B, Vol. 95, Issue 1 https://doi.org/10.1103/PhysRevB.95.014409	journal	January 2017
Iridium double perovskite Sr 2 YIrO 6 : A combined structural and specific heat study Corredor, L. T.; Aslan-Cansever, G.; Sturza, M. Physical Review B, Vol. 95, Issue 6 https://doi.org/10.1103/PhysRevB.95.064418	journal	February 2017
Evidence for a low-temperature magnetic ground state in double-perovskite iridates with I r 5 + ( 5 d 4 ) ions Terzic, J.; Zheng, H.; Ye, Feng Physical Review B, Vol. 96, Issue 6 https://doi.org/10.1103/PhysRevB.96.064436	journal	August 2017
Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques Liu, Guangkun; Kaushal, Nitin; Li, Shaozhi Physical Review E, Vol. 93, Issue 6 https://doi.org/10.1103/PhysRevE.93.063313	journal	June 2016
Novel J eff = 1 / 2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr 2 IrO 4 Kim, B. J.; Jin, Hosub; Moon, S. J. Physical Review Letters, Vol. 101, Issue 7 https://doi.org/10.1103/PhysRevLett.101.076402	journal	August 2008
Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models Jackeli, G.; Khaliullin, G. Physical Review Letters, Vol. 102, Issue 1 https://doi.org/10.1103/PhysRevLett.102.017205	journal	January 2009
Orbital Magnetism and Spin-Orbit Effects in the Electronic Structure of BaIrO 3 Laguna-Marco, M. A.; Haskel, D.; Souza-Neto, N. Physical Review Letters, Vol. 105, Issue 21 https://doi.org/10.1103/PhysRevLett.105.216407	journal	November 2010
Microscopic Study of a Spin-Orbit-Induced Mott Insulator in Ir Oxides Watanabe, Hiroshi; Shirakawa, Tomonori; Yunoki, Seiji Physical Review Letters, Vol. 105, Issue 21 https://doi.org/10.1103/PhysRevLett.105.216410	journal	November 2010
Reduced Effective Spin-Orbital Degeneracy and Spin-Orbital Ordering in Paramagnetic Transition-Metal Oxides: Sr 2 IrO 4 versus Sr 2 RhO 4 Martins, Cyril; Aichhorn, Markus; Vaugier, Loïg Physical Review Letters, Vol. 107, Issue 26 https://doi.org/10.1103/PhysRevLett.107.266404	journal	December 2011
Two-Dimensional Heisenberg Behavior of J eff = 1 / 2 Isospins in the Paramagnetic State of the Spin-Orbital Mott Insulator Sr 2 IrO 4 Fujiyama, S.; Ohsumi, H.; Komesu, T. Physical Review Letters, Vol. 108, Issue 24 https://doi.org/10.1103/PhysRevLett.108.247212	journal	June 2012
Pressure Tuning of the Spin-Orbit Coupled Ground State in Sr 2 IrO 4 Haskel, D.; Fabbris, G.; Zhernenkov, Mikhail Physical Review Letters, Vol. 109, Issue 2 https://doi.org/10.1103/PhysRevLett.109.027204	journal	July 2012
Testing the Validity of the Strong Spin-Orbit-Coupling Limit for Octahedrally Coordinated Iridate Compounds in a Model System Sr 3 CuIrO 6 Liu, X.; Katukuri, Vamshi M.; Hozoi, L. Physical Review Letters, Vol. 109, Issue 15 https://doi.org/10.1103/PhysRevLett.109.157401	journal	October 2012
Excitonic Magnetism in Van Vleck–type d 4 Mott Insulators Khaliullin, Giniyat Physical Review Letters, Vol. 111, Issue 19 https://doi.org/10.1103/PhysRevLett.111.197201	journal	November 2013
Novel Magnetism of Ir 5 + ( 5 d 4 ) Ions in the Double Perovskite Sr 2 YIrO 6 Cao, G.; Qi, T. F.; Li, L. Physical Review Letters, Vol. 112, Issue 5 https://doi.org/10.1103/PhysRevLett.112.056402	journal	February 2014
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
J Freezing and Hund’s Rules in Spin-Orbit-Coupled Multiorbital Hubbard Models Kim, Aaram J.; Jeschke, Harald O.; Werner, Philipp Physical Review Letters, Vol. 118, Issue 8 https://doi.org/10.1103/PhysRevLett.118.086401	journal	February 2017
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
Metallic Ferromagnet with Square-Lattice C o O 2 Sheets Matsuno, J.; Okimoto, Y.; Fang, Z. Physical Review Letters, Vol. 93, Issue 16 https://doi.org/10.1103/PhysRevLett.93.167202	journal	October 2004
Missing x y -Band Fermi Surface in 4 d Transition-Metal Oxide Sr 2 RhO 4 : Effect of the Octahedra Rotation on the Electronic Structure Kim, B. J.; Yu, Jaejun; Koh, H. Physical Review Letters, Vol. 97, Issue 10 https://doi.org/10.1103/PhysRevLett.97.106401	journal	September 2006
Possible Anomalies at a Semimetal-Semiconductor Transistion Halperin, B. I.; Rice, T. M. Reviews of Modern Physics, Vol. 40, Issue 4 https://doi.org/10.1103/RevModPhys.40.755	journal	October 1968
A common thread: The pairing interaction for unconventional superconductors Scalapino, D. J. Reviews of Modern Physics, Vol. 84, Issue 4 https://doi.org/10.1103/RevModPhys.84.1383	journal	October 2012
Phase-Sensitive Observation of a Spin-Orbital Mott State in Sr2IrO4 Kim, B. J.; Ohsumi, H.; Komesu, T. Science, Vol. 323, Issue 5919 https://doi.org/10.1126/science.1167106	journal	March 2009
Correlated Quantum Phenomena in the Strong Spin-Orbit Regime Witczak-Krempa, William; Chen, Gang; Kim, Yong Baek Annual Review of Condensed Matter Physics, Vol. 5, Issue 1 https://doi.org/10.1146/annurev-conmatphys-020911-125138	journal	March 2014
Spin-Orbit Physics Giving Rise to Novel Phases in Correlated Systems: Iridates and Related Materials Rau, Jeffrey G.; Lee, Eric Kin-Ho; Kee, Hae-Young Annual Review of Condensed Matter Physics, Vol. 7, Issue 1 https://doi.org/10.1146/annurev-conmatphys-031115-011319	journal	March 2016
The electronic structure of NaIrO ₃ , Mott insulator or band insulator? Du, Liang; Sheng, Xianlei; Weng, Hongming EPL (Europhysics Letters), Vol. 101, Issue 2 https://doi.org/10.1209/0295-5075/101/27003	journal	January 2013
Electronic Origin of High Temperature Superconductivity in Single-Layer FeSe Superconductor Liu, Defa; Zhang, Wenhao; Mou, Daixiang arXiv https://doi.org/10.48550/arxiv.1202.5849	text	January 2012
Magnetism and its microscopic origin in iron-based high-temperature superconductors Dai, Pengcheng; Hu, Jiangping; Dagotto, Elbio arXiv https://doi.org/10.48550/arxiv.1209.0381	text	January 2012
The electronic structure of NaIrO$_3$, Mott insulator or band insulator? Du, Liang; Sheng, Xianlei; Weng, Hongming arXiv https://doi.org/10.48550/arxiv.1210.2846	text	January 2012
Correlated quantum phenomena in the strong spin-orbit regime Witczak-Krempa, William; Chen, Gang; Kim, Yong Baek arXiv https://doi.org/10.48550/arxiv.1305.2193	text	January 2013
Exotic magnetic order in the orbital-selective Mott regime of multiorbital systems Rincon, Julian; Moreo, Adriana; Alvarez, Gonzalo arXiv https://doi.org/10.48550/arxiv.1402.1689	text	January 2014
Direct observation of spin-orbit coupling in iron-based superconductors Borisenko, Sergey; Evtushinsky, Danil; Morozov, Igor arXiv https://doi.org/10.48550/arxiv.1409.8669	text	January 2014
Spin-Orbit Physics Giving Rise to Novel Phases in Correlated Systems: Iridates and Related Materials Rau, Jeffrey G.; Lee, Eric Kin-Ho; Kee, Hae-Young arXiv https://doi.org/10.48550/arxiv.1507.06323	text	January 2015
Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques Liu, Guangkun; Kaushal, Nitin; Li, Shaozhi arXiv https://doi.org/10.48550/arxiv.1602.06478	text	January 2016
J-freezing and Hund's rules in spin-orbit-coupled multiorbital Hubbard models Kim, Aaram J.; Jeschke, Harald O.; Werner, Philipp arXiv https://doi.org/10.48550/arxiv.1607.05196	text	January 2016
Non-local correlations in the orbital selective Mott phase of a one dimensional multi-orbital Hubbard model Li, Shaozhi.; Kaushal, N.; Wang, Y. arXiv https://doi.org/10.48550/arxiv.1608.05297	text	January 2016

Cited By (3)

Spin dynamics of the block orbital-selective Mott phase Herbrych, J.; Kaushal, N.; Nocera, A. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-06181-6	journal	September 2018
Block excitonic condensate at n = 3.5 in a spin-orbit coupled t 2 g multiorbital Hubbard model Kaushal, Nitin; Nocera, Alberto; Alvarez, Gonzalo Physical Review B, Vol. 99, Issue 15 https://doi.org/10.1103/physrevb.99.155115	journal	April 2019
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

Similar Records

Block excitonic condensate at

n = 3.5

in a spin-orbit coupled

t_{2 g}

multiorbital Hubbard model

Journal Article · Mon Apr 08 00:00:00 EDT 2019 · Physical Review B · OSTI ID:1542205

Spin-Orbital Density Wave and a Mott Insulator in a Two-Orbital Hubbard Model on a Honeycomb Lattice

Journal Article · Fri Aug 23 00:00:00 EDT 2019 · Physical Review Letters · OSTI ID:1609733

Sign-free determinant quantum Monte Carlo study of excitonic density orders in a two-orbital Hubbard-Kanamori model

Journal Article · Fri Apr 15 00:00:00 EDT 2022 · Physical Review. B · OSTI ID:1869466

Related Subjects

36 MATERIALS SCIENCE

Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension

Citation Formats

References (65)

Cited By (3)

Similar Records

Related Subjects