skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

Using the density matrix renormalization group technique we study the effect of spin-orbit coupling on a three-orbital Hubbard model in the (t 2g) 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.

Authors:
 [1];  [1]; ORCiD logo [1]; ORCiD logo [2];  [1]; ORCiD logo [2];  [1]
  1. The Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1413618
Alternate Identifier(s):
OSTI ID: 1398741
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 96; Journal Issue: 15; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Kaushal, Nitin, Herbrych, Jacek W., Nocera, Alberto, Alvarez, Gonzalo, Moreo, Adriana, Reboredo, Fernando A., and Dagotto, Elbio R. Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.96.155111.
Kaushal, Nitin, Herbrych, Jacek W., Nocera, Alberto, Alvarez, Gonzalo, Moreo, Adriana, Reboredo, Fernando A., & Dagotto, Elbio R. Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension. United States. doi:10.1103/PhysRevB.96.155111.
Kaushal, Nitin, Herbrych, Jacek W., Nocera, Alberto, Alvarez, Gonzalo, Moreo, Adriana, Reboredo, Fernando A., and Dagotto, Elbio R. Mon . "Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension". United States. doi:10.1103/PhysRevB.96.155111. https://www.osti.gov/servlets/purl/1413618.
@article{osti_1413618,
title = {Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension},
author = {Kaushal, Nitin and Herbrych, Jacek W. and Nocera, Alberto and Alvarez, Gonzalo and Moreo, Adriana and Reboredo, Fernando A. and Dagotto, Elbio R.},
abstractNote = {Using the density matrix renormalization group technique we study the effect of spin-orbit coupling on a three-orbital Hubbard model in the (t2g)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 <(Jeff)2>≠0 near the excitonic phase, smoothly connected to the <(Jeff)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.},
doi = {10.1103/PhysRevB.96.155111},
journal = {Physical Review B},
number = 15,
volume = 96,
place = {United States},
year = {2017},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 4 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Ba 2 IrO 4 : A spin-orbit Mott insulating quasi-two-dimensional antiferromagnet
journal, April 2011


Spin-orbit-induced exotic insulators in a three-orbital Hubbard model with ( t 2 g ) 5 electrons
journal, March 2015


A Family of One-Dimensional Oxides: Sr3MlrO6 (M = Ni, Cu, Zn): Structure and Magnetic Properties
journal, July 1995

  • Nguyen, T. N.; zur Loye, H. -C.
  • Journal of Solid State Chemistry, Vol. 117, Issue 2
  • DOI: 10.1006/jssc.1995.1277

Correlated Quantum Phenomena in the Strong Spin-Orbit Regime
journal, March 2014


New hybrid lead iodides: From one-dimensional chain to two-dimensional layered perovskite structure
journal, October 2015


Novel Magnetism of Ir 5 + ( 5 d 4 ) Ions in the Double Perovskite Sr 2 YIrO 6
journal, February 2014


Excitonic condensation in systems of strongly correlated electrons
journal, July 2015


Density-matrix algorithms for quantum renormalization groups
journal, October 1993


Direct observation of spin–orbit coupling in iron-based superconductors
journal, December 2015

  • Borisenko, S. V.; Evtushinsky, D. V.; Liu, Z. -H.
  • Nature Physics, Vol. 12, Issue 4
  • DOI: 10.1038/nphys3594

Metallic Ferromagnet with Square-Lattice C o O 2 Sheets
journal, October 2004


Microscopic Study of a Spin-Orbit-Induced Mott Insulator in Ir Oxides
journal, November 2010


Quantum phase transition between orbital-selective Mott states in Hund's metals
journal, December 2014


J Freezing and Hund’s Rules in Spin-Orbit-Coupled Multiorbital Hubbard Models
journal, February 2017


Excitonic Magnetism in Van Vleck–type d 4 Mott Insulators
journal, November 2013


Theoretical study of insulating mechanism in multiorbital Hubbard models with a large spin-orbit coupling: Slater versus Mott scenario in Sr 2 IrO 4
journal, April 2014


Density matrix formulation for quantum renormalization groups
journal, November 1992


Phase-Sensitive Observation of a Spin-Orbital Mott State in Sr2IrO4
journal, March 2009


Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques
journal, June 2016


Post-perovskite CaIrO 3 : A j = 1 / 2 quasi-one-dimensional antiferromagnet
journal, June 2012


Reduced Effective Spin-Orbital Degeneracy and Spin-Orbital Ordering in Paramagnetic Transition-Metal Oxides: Sr 2 IrO 4 versus Sr 2 RhO 4
journal, December 2011


Pressure Tuning of the Spin-Orbit Coupled Ground State in Sr 2 IrO 4
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
journal, October 2012


Gap symmetry and structure of Fe-based superconductors
journal, October 2011


Roles of Hund's rule coupling in excitonic density-wave states
journal, December 2014


Exotic Magnetic Order in the Orbital-Selective Mott Regime of Multiorbital Systems
journal, March 2014


Excitonic Insulator
journal, June 1967


Spin-Orbit Physics Giving Rise to Novel Phases in Correlated Systems: Iridates and Related Materials
journal, March 2016


Effective magnetic interactions in spin-orbit coupled d 4 Mott insulators
journal, January 2017


Influence of structural distortions on the Ir magnetism in Ba2−xSrxYIrO6 double perovskites
journal, June 2016

  • Phelan, Brendan F.; Seibel, Elizabeth M.; Badoe, Daniel
  • Solid State Communications, Vol. 236
  • DOI: 10.1016/j.ssc.2016.03.017

Novel J eff = 1 / 2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr 2 IrO 4
journal, August 2008


The electronic structure of NaIrO 3 , Mott insulator or band insulator?
journal, January 2013


Structure and magnetic properties of Sr 2 x A x IrO 4 ( A =Ca and Ba)
journal, October 1995

  • Shimura, Tetsuo; Inaguma, Yoshiyuki; Nakamura, Tetsuro
  • Physical Review B, Vol. 52, Issue 13
  • DOI: 10.1103/PhysRevB.52.9143

Novel magnetic state in d 4 Mott insulators
journal, February 2015


Weak ferromagnetism, metal-to-nonmetal transition, and negative differential resistivity in single-crystal Sr 2 IrO 4
journal, May 1998


Coexisting charge and magnetic orders in the dimer-chain iridate B a 5 AlI r 2 O 11
journal, June 2015


Evidence for a low-temperature magnetic ground state in double-perovskite iridates with I r 5 + ( 5 d 4 ) ions
journal, August 2017


Density matrix renormalization group algorithms with a single center site
journal, November 2005


Charge density wave formation accompanying ferromagnetic ordering in quasi-one-dimensional BaIrO3
journal, February 2000


Orbital Magnetism and Spin-Orbit Effects in the Electronic Structure of BaIrO 3
journal, November 2010


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
journal, April 2007


Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model
journal, December 2016


Ba 2 YIrO 6 : A cubic double perovskite material with Ir 5 + ions
journal, January 2016


Electronic origin of high-temperature superconductivity in single-layer FeSe superconductor
journal, January 2012

  • Liu, Defa; Zhang, Wenhao; Mou, Daixiang
  • Nature Communications, Vol. 3, Issue 1
  • DOI: 10.1038/ncomms1946

Breakdown of J = 0 nonmagnetic state in d 4 iridate double perovskites: A first-principles study
journal, September 2015


Magnetism and its microscopic origin in iron-based high-temperature superconductors
journal, October 2012

  • Dai, Pengcheng; Hu, Jiangping; Dagotto, Elbio
  • Nature Physics, Vol. 8, Issue 10
  • DOI: 10.1038/nphys2438

Localized-to-itinerant electron transition in Sr 2 Ir 1 x Ru x O 4
journal, May 1994


Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models
journal, January 2009


A common thread: The pairing interaction for unconventional superconductors
journal, October 2012


High-pressure synthesis of one-dimensional alkaline-earth palladates
journal, June 1999


The puzzle of high temperature superconductivity in layered iron pnictides and chalcogenides
journal, October 2010


Iridium double perovskite Sr 2 YIrO 6 : A combined structural and specific heat study
journal, February 2017


Possible Anomalies at a Semimetal-Semiconductor Transistion
journal, October 1968


    Works referencing / citing this record:

    Block excitonic condensate at n = 3.5 in a spin-orbit coupled t 2 g multiorbital Hubbard model
    journal, April 2019