Direct Detection of Dimer Orbitals in Ba5AlIr2O11

Wang, Y.; Wang, Ruitang; Kim, Jungho; Upton, M. H.; Casa, D.; Gog, T.; Cao, G.; Kotliar, G.; Dean, M. P.  M.; Liu, X.

doi:10.1103/PhysRevLett.122.106401

Title: Direct Detection of Dimer Orbitals in ${Ba}_{5} {AlIr}_{2} O_{11}$

Abstract

The electronic states of many Mott insulators, including iridates, are often conceptualized in terms of localized atomic states such as the famous "J(eff )= 1/2 state." Although orbital hybridization can strongly modify such states and dramatically change the electronic properties of materials, probing this process is highly challenging. In this Letter, we directly detect and quantify the formation of dimer orbitals in an iridate material Ba5AlIr2O11 using resonant inelastic x-ray scattering. Sharp peaks corresponding to the excitations of dimer orbitals are observed and analyzed by a combination of density functional theory calculations and theoretical simulations based on an Ir-Ir cluster model. Such partially delocalized dimer states lead to a redefinition of the angular momentum of the electrons and changes in the magnetic and electronic behaviors of the material. We use this to explain the reduction of the observed magnetic moment with respect to predictions based on atomic states. This study opens new directions to study dimerization in a large family of materials, including solids, heterostructures, molecules, and transient states.

Authors:

Wang, Y. ^[1]; Wang, Ruitang ^[2]; Kim, Jungho ^[3]; Upton, M. H. ^[3]; Casa, D. ^[3]; Gog, T. ^[3]; Cao, G. ^[4]; Kotliar, G. ^[5]; Dean, M. P. M. ^[1]; Liu, X. ^[6]

Brookhaven National Lab. (BNL), Upton, NY (United States). Dept. of Condensed Matter Physics and Materials Science
ShanghaiTech Univ. (China). School of Physical Science and Technology; Chinese Academy of Sciences (CAS), Beijing (China). Beijing National Lab. for Condensed Matter Physics. Inst. of Physics; Univ. of Chinese Academy of Sciences, Beijing (China). School of Physical Sciences
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source
Univ. of Colorado, Boulder, CO (United States). Dept. of Physics
Brookhaven National Lab. (BNL), Upton, NY (United States). Dept. of Condensed Matter Physics and Materials Science; Rutgers Univ., Piscataway, NJ (United States). Physics and Astronomy Dept.
ShanghaiTech Univ. (China). School of Physical Science and Technology

Publication Date:: Mon Mar 11 00:00:00 EDT 2019

Research Org.:: Brookhaven National Laboratory (BNL), Upton, NY (United States); Argonne National Laboratory (ANL), Argonne, IL (United States); Univ. of Colorado, Boulder, CO (United States); ShanghaiTech Univ. (China); Chinese Academy of Sciences (CAS), Beijing (China)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); Ministry of Science and Technology (MOST) (China); Chinese Academy of Sciences (CAS) (China); Ministry of Science and Technology of the Republic of China (MOST); Chinese Academy of Sciences (CAS)

OSTI Identifier:: 1501559

Alternate Identifier(s):: OSTI ID: 1515549; OSTI ID: 1546180

Report Number(s):: BNL-211400-2019-JAAM
Journal ID: ISSN 0031-9007

Grant/Contract Number:: SC0012704; AC02-06CH11357; DMR-1712101; 2016YFA0401000; 112111KYSB20170059; 1047478; AC-02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Volume: 122; Journal Issue: 10; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; electronic structure; magnetism; resonant inelastic x-ray scattering

Citation Formats


                    Wang, Y., Wang, Ruitang, Kim, Jungho, Upton, M. H., Casa, D., Gog, T., Cao, G., Kotliar, G., Dean, M. P.  M., and Liu, X. Direct Detection of Dimer Orbitals in Ba5AlIr2O11.  United States: N. p., 2019. 
Web.  doi:10.1103/PhysRevLett.122.106401.

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                    Wang, Y., Wang, Ruitang, Kim, Jungho, Upton, M. H., Casa, D., Gog, T., Cao, G., Kotliar, G., Dean, M. P.  M., & Liu, X. Direct Detection of Dimer Orbitals in Ba5AlIr2O11.  United States.  https://doi.org/10.1103/PhysRevLett.122.106401

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                    Wang, Y., Wang, Ruitang, Kim, Jungho, Upton, M. H., Casa, D., Gog, T., Cao, G., Kotliar, G., Dean, M. P.  M., and Liu, X. Mon .  
"Direct Detection of Dimer Orbitals in Ba5AlIr2O11".  United States.  https://doi.org/10.1103/PhysRevLett.122.106401.  https://www.osti.gov/servlets/purl/1501559.

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@article{osti_1501559,

  title        = {Direct Detection of Dimer Orbitals in Ba5AlIr2O11},

  author       = {Wang, Y. and Wang, Ruitang and Kim, Jungho and Upton, M. H. and Casa, D. and Gog, T. and Cao, G. and Kotliar, G. and Dean, M. P.  M. and Liu, X.},

  abstractNote = {The electronic states of many Mott insulators, including iridates, are often conceptualized in terms of localized atomic states such as the famous "J(eff )= 1/2 state." Although orbital hybridization can strongly modify such states and dramatically change the electronic properties of materials, probing this process is highly challenging. In this Letter, we directly detect and quantify the formation of dimer orbitals in an iridate material Ba5AlIr2O11 using resonant inelastic x-ray scattering. Sharp peaks corresponding to the excitations of dimer orbitals are observed and analyzed by a combination of density functional theory calculations and theoretical simulations based on an Ir-Ir cluster model. Such partially delocalized dimer states lead to a redefinition of the angular momentum of the electrons and changes in the magnetic and electronic behaviors of the material. We use this to explain the reduction of the observed magnetic moment with respect to predictions based on atomic states. This study opens new directions to study dimerization in a large family of materials, including solids, heterostructures, molecules, and transient states.},

  doi          = {10.1103/PhysRevLett.122.106401},

  journal      = {Physical Review Letters},

  number       = 10,

  volume       = 122,

  place        = {United States},

  year         = {Mon Mar 11 00:00:00 EDT 2019},

  month        = {Mon Mar 11 00:00:00 EDT 2019}

}

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Title: Direct Detection of Dimer Orbitals in Ba 5 AlIr 2 O 11

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

All-in–all-Out Magnetic Order and Propagating Spin Waves in Sm 2 Ir 2 O 7 journal, July 2016

Anomalous magnetic and transport behavior in the magnetic insulator Sr 3 Ir 2 O 7 journal, December 2002

Crystal-Field Splitting and Correlation Effect on the Electronic Structure of A 2 IrO 3 journal, February 2013

Projector augmented-wave method journal, December 1994

Maximally localized Wannier functions: Theory and applications journal, October 2012

Mott physics and band topology in materials with strong spin–orbit interaction journal, March 2010

How Carbon Monoxide Adsorbs in Different Sites journal, October 2000

Magnetic Excitations across the Metal-Insulator Transition in the Pyrochlore Iridate Eu 2 Ir 2 O 7 journal, April 2018

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

wannier90: A tool for obtaining maximally-localised Wannier functions journal, May 2008

Analysis of resonant inelastic x-ray scattering from Sr 2 IrO 4 in an itinerant-electron approach journal, August 2014

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Transition Metal Compounds book, January 2014

Resonant inelastic x-ray scattering studies of elementary excitations journal, June 2011

Persistent low-temperature spin dynamics in the mixed-valence iridate Ba 3 InIr 2 O 9 journal, November 2017

Resonant inelastic x-ray scattering operators for t 2 g orbital systems journal, August 2017

Exotic phases induced by strong spin-orbit coupling in ordered double perovskites journal, November 2010

Tuning Magnetic Coupling in Sr 2 IrO 4 Thin Films with Epitaxial Strain journal, April 2014

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

Suppression of magnetism in Ba 5 AlIr 2 O 11 : Interplay of Hund's coupling, molecular orbitals, and spin-orbit interaction journal, July 2017

Spin excitations in a single La2CuO4 layer journal, September 2012

Kitaev-Heisenberg Model on a Honeycomb Lattice: Possible Exotic Phases in Iridium Oxides A 2 IrO 3 journal, July 2010

Spin-Liquid State in the S = 1 / 2 Hyperkagome Antiferromagnet Na 4 Ir 3 O 8 journal, September 2007

Spin-orbit-driven magnetic structure and excitation in the 5d pyrochlore Cd2Os2O7 journal, June 2016

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

Ba5AlIr2O11: Eine neue Verbindung mit Iridium(IV, V) journal, January 1989

Continuous transition between antiferromagnetic insulator and paramagnetic metal in the pyrochlore iridate Eu 2 Ir 2 O 7 journal, June 2012

Spin-orbit effects in Na 4 Ir 3 O 8 : A hyper-kagome lattice antiferromagnet journal, September 2008

Spin-orbit coupling in d 2 ordered double perovskites journal, September 2011

Covalency-driven collapse of strong spin-orbit coupling in face-sharing iridium octahedra journal, November 2018

X-ray scattering study of pyrochlore iridates: Crystal structure, electronic, and magnetic excitations journal, July 2016

Spin liquids in frustrated magnets journal, March 2010

Ultrafast energy- and momentum-resolved dynamics of magnetic correlations in the photo-doped Mott insulator Sr2IrO4 journal, May 2016

Magnetic pyrochlore oxides journal, January 2010

Spin-orbit coupled systems in the atomic limit: rhenates, osmates, iridates journal, June 2018

Determination of Hund's coupling in 5 d oxides using resonant inelastic x-ray scattering journal, June 2017

Structure and magnetic properties of the pyrochlore iridate Y 2 Ir 2 O 7 journal, June 2012

MERIX—Next generation medium energy resolution inelastic X-ray scattering instrument at the APS journal, June 2013

Charge Order at the Frontier between the Molecular and Solid States in Ba 3 NaRu 2 O 9 journal, May 2012

The physics of quantum materials journal, October 2017

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

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

CaIrO 3 : A Spin-Orbit Mott Insulator Beyond the j eff = 1 / 2 Ground State journal, April 2014

Origin of the insulating state in honeycomb iridates and rhodates journal, July 2013

Magnetic order and the electronic ground state in the pyrochlore iridate Nd 2 Ir 2 O 7 journal, May 2012

Electronic structure and spin-orbit driven magnetism in d 4.5 insulator Ba 3 YIr 2 O 9 journal, November 2015

Twisted Hubbard Model for Sr 2 IrO 4 : Magnetism and Possible High Temperature Superconductivity journal, March 2011

The challenge of spin–orbit-tuned ground states in iridates: a key issues review journal, February 2018

Frustrated spin- 1 2 molecular magnetism in the mixed-valence antiferromagnets Ba 3 M Ru 2 O 9 ( M = In , Y, Lu) journal, May 2017

Covalent bonds against magnetism in transition metal compounds journal, September 2016

Resonant inelastic x-ray incarnation of Young’s double-slit experiment journal, January 2019

Electronic correlations and competing orders in multiorbital dimers: A cluster DMFT study journal, January 2019

Momentum-resolved electronic excitations in the Mott insulator Sr 2 IrO 4 studied by resonant inelastic x-ray scattering journal, March 2011

Na 4 Ir 3 O 8 as a 3D Spin Liquid with Fermionic Spinons journal, November 2008

Gapless Spin Liquids on the Three-Dimensional Hyperkagome Lattice of Na 4 Ir 3 O 8 journal, November 2008

Quantum Spin Hall Effect in a Transition Metal Oxide Na 2 IrO 3 journal, June 2009

Na 2 IrO 3 as a Molecular Orbital Crystal journal, November 2012

The Theory of Atomic Structure and Spectra book, December 1981

wannier90: A tool for obtaining maximally-localised Wannier functions dataset, January 2019

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

Ground state in the novel dimer iridate B a 13 I r 6 O 30 with I r 6 + ( 5 d 3 ) ions journal, August 2019

Title: Direct Detection of Dimer Orbitals in ${Ba}_{5} {AlIr}_{2} O_{11}$

Generalized Gradient Approximation Made Simple
journal, October 1996

All-in–all-Out Magnetic Order and Propagating Spin Waves in ${Sm}_{2} {Ir}_{2} O_{7}$
journal, July 2016

Anomalous magnetic and transport behavior in the magnetic insulator ${Sr}_{3} {Ir}_{2} O_{7}$
journal, December 2002

Crystal-Field Splitting and Correlation Effect on the Electronic Structure of $A_{2} {IrO}_{3}$
journal, February 2013

Projector augmented-wave method
journal, December 1994

Maximally localized Wannier functions: Theory and applications
journal, October 2012

Mott physics and band topology in materials with strong spin–orbit interaction
journal, March 2010

How Carbon Monoxide Adsorbs in Different Sites
journal, October 2000

Magnetic Excitations across the Metal-Insulator Transition in the Pyrochlore Iridate ${Eu}_{2} {Ir}_{2} O_{7}$
journal, April 2018

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

wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008

Analysis of resonant inelastic x-ray scattering from ${Sr}_{2} {IrO}_{4}$ in an itinerant-electron approach
journal, August 2014

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Transition Metal Compounds
book, January 2014

Resonant inelastic x-ray scattering studies of elementary excitations
journal, June 2011

Persistent low-temperature spin dynamics in the mixed-valence iridate ${Ba}_{3} {InIr}_{2} O_{9}$
journal, November 2017

Resonant inelastic x-ray scattering operators for $t_{2 g}$ orbital systems
journal, August 2017

Exotic phases induced by strong spin-orbit coupling in ordered double perovskites
journal, November 2010

Tuning Magnetic Coupling in ${Sr}_{2} {IrO}_{4}$ Thin Films with Epitaxial Strain
journal, April 2014

Excitonic Magnetism in Van Vleck–type $d^{4}$ Mott Insulators
journal, November 2013

Suppression of magnetism in ${Ba}_{5} {AlIr}_{2} O_{11}$ : Interplay of Hund's coupling, molecular orbitals, and spin-orbit interaction
journal, July 2017

Spin excitations in a single La2CuO4 layer
journal, September 2012

Kitaev-Heisenberg Model on a Honeycomb Lattice: Possible Exotic Phases in Iridium Oxides $A_{2} {IrO}_{3}$
journal, July 2010

Spin-Liquid State in the $S = 1 / 2$ Hyperkagome Antiferromagnet ${Na}_{4} {Ir}_{3} O_{8}$
journal, September 2007

Spin-orbit-driven magnetic structure and excitation in the 5d pyrochlore Cd2Os2O7
journal, June 2016

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

Ba5AlIr2O11: Eine neue Verbindung mit Iridium(IV, V)
journal, January 1989

Continuous transition between antiferromagnetic insulator and paramagnetic metal in the pyrochlore iridate Eu $_{2}$ Ir $_{2}$ O $_{7}$
journal, June 2012

Spin-orbit effects in ${Na}_{4} {Ir}_{3} O_{8}$ : A hyper-kagome lattice antiferromagnet
journal, September 2008

Spin-orbit coupling in $d^{2}$ ordered double perovskites
journal, September 2011

Covalency-driven collapse of strong spin-orbit coupling in face-sharing iridium octahedra
journal, November 2018

X-ray scattering study of pyrochlore iridates: Crystal structure, electronic, and magnetic excitations
journal, July 2016

Spin liquids in frustrated magnets
journal, March 2010

Ultrafast energy- and momentum-resolved dynamics of magnetic correlations in the photo-doped Mott insulator Sr2IrO4
journal, May 2016

Magnetic pyrochlore oxides
journal, January 2010

Spin-orbit coupled systems in the atomic limit: rhenates, osmates, iridates
journal, June 2018

Determination of Hund's coupling in $5 d$ oxides using resonant inelastic x-ray scattering
journal, June 2017

Structure and magnetic properties of the pyrochlore iridate Y $_{2}$ Ir $_{2}$ O $_{7}$
journal, June 2012

MERIX—Next generation medium energy resolution inelastic X-ray scattering instrument at the APS
journal, June 2013

Charge Order at the Frontier between the Molecular and Solid States in ${Ba}_{3} {NaRu}_{2} O_{9}$
journal, May 2012

The physics of quantum materials
journal, October 2017

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Coexisting charge and magnetic orders in the dimer-chain iridate $B a_{5} AlI r_{2} O_{11}$
journal, June 2015

${CaIrO}_{3}$ : A Spin-Orbit Mott Insulator Beyond the $j_{eff} = 1 / 2$ Ground State
journal, April 2014

Origin of the insulating state in honeycomb iridates and rhodates
journal, July 2013

Magnetic order and the electronic ground state in the pyrochlore iridate Nd $_{2}$ Ir $_{2}$ O $_{7}$
journal, May 2012

Electronic structure and spin-orbit driven magnetism in $d^{4.5}$ insulator ${Ba}_{3} {YIr}_{2} O_{9}$
journal, November 2015

Twisted Hubbard Model for ${Sr}_{2} {IrO}_{4}$ : Magnetism and Possible High Temperature Superconductivity
journal, March 2011

The challenge of spin–orbit-tuned ground states in iridates: a key issues review
journal, February 2018

Frustrated spin- $\frac{1}{2}$ molecular magnetism in the mixed-valence antiferromagnets ${Ba}_{3} M {Ru}_{2} O_{9} (M = In$ , Y, Lu)
journal, May 2017

Covalent bonds against magnetism in transition metal compounds
journal, September 2016

Resonant inelastic x-ray incarnation of Young’s double-slit experiment
journal, January 2019

Electronic correlations and competing orders in multiorbital dimers: A cluster DMFT study
journal, January 2019

Momentum-resolved electronic excitations in the Mott insulator ${Sr}_{2} {IrO}_{4}$ studied by resonant inelastic x-ray scattering
journal, March 2011

${Na}_{4} {Ir}_{3} O_{8}$ as a 3D Spin Liquid with Fermionic Spinons
journal, November 2008

Gapless Spin Liquids on the Three-Dimensional Hyperkagome Lattice of ${Na}_{4} {Ir}_{3} O_{8}$
journal, November 2008

Quantum Spin Hall Effect in a Transition Metal Oxide ${Na}_{2} {IrO}_{3}$
journal, June 2009

${Na}_{2} {IrO}_{3}$ as a Molecular Orbital Crystal
journal, November 2012

The Theory of Atomic Structure and Spectra
book, December 1981

wannier90: A tool for obtaining maximally-localised Wannier functions
dataset, January 2019

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

Ground state in the novel dimer iridate $B a_{13} I r_{6} O_{30}$ with $I r^{6 +} (5 d^{3})$ ions
journal, August 2019