Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analyses

Gordon, Elijah E.; Xiang, Hongjun; Koehler, Jurgen; Whangbo, Myung -Hwan

doi:10.1063/1.4943889

Title: Spin orientations of the spin-half Ir⁴⁺ ions in Sr₃NiIrO₆, Sr₂IrO₄ and Na₂IrO₃: Density functional, perturbation theory and Madelung potential analyses

Abstract

The spins of the low-spin Ir⁴⁺ (S = 1/2, d⁵) ions at the octahedral sites of the oxides Sr₃NiIrO₆, Sr₂IrO₄ and Na₂IrO₃ exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of DFT calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr₃NiIrO₆ and Sr₂IrO₄ are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na₂IrO₃, both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir⁴⁺ spin orientation of Na₂IrO₃ should have nonzero components along the c- and a-axes directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir⁴⁺ ions are taken into consideration. There are indications implying that the 5d electrons of Na₂IrO₃ are less strongly localized compared with those of Sr₃NiIrO₆ and Sr₂IrO₄. This implication was confirmed by showing that the Madelung potentials of the Ir⁴⁺ ions aremore »« less

Authors:

Gordon, Elijah E. ^[1]; Xiang, Hongjun ^[2]; Koehler, Jurgen ^[3]; Whangbo, Myung -Hwan ^[1]

North Carolina State Univ., Raleigh, NC (United States)
Fudan Univ., Shanghai (China); Collaborative Innovation Center of Advanced Microstructures, Nanjing (China)
Max Planck Inst. fur Festkorperforschung, Stuttgart (Germany)

Publication Date:: Tue Mar 01 00:00:00 EST 2016

Research Org.:: North Carolina State University, Raleigh, NC (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

OSTI Identifier:: 1240021

Alternate Identifier(s):: OSTI ID: 1242560

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 144; Journal Issue: 11; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; magnetic anisotropy; spin-half ions; spin-orbit coupling; Madelung potential

Citation Formats


                    Gordon, Elijah E., Xiang, Hongjun, Koehler, Jurgen, and Whangbo, Myung -Hwan. Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analyses.  United States: N. p., 2016. 
Web.  doi:10.1063/1.4943889.

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                    Gordon, Elijah E., Xiang, Hongjun, Koehler, Jurgen, & Whangbo, Myung -Hwan. Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analyses.  United States.  https://doi.org/10.1063/1.4943889

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                    Gordon, Elijah E., Xiang, Hongjun, Koehler, Jurgen, and Whangbo, Myung -Hwan. Tue .  
"Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analyses".  United States.  https://doi.org/10.1063/1.4943889.  https://www.osti.gov/servlets/purl/1240021.

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@article{osti_1240021,

  title        = {Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analyses},

  author       = {Gordon, Elijah E. and Xiang, Hongjun and Koehler, Jurgen and Whangbo, Myung -Hwan},

  abstractNote = {The spins of the low-spin Ir4+ (S = 1/2, d5) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4 and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of DFT calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr3NiIrO6 and Sr2IrO4 are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na2IrO3, both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir4+ spin orientation of Na2IrO3 should have nonzero components along the c- and a-axes directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir4+ ions are taken into consideration. There are indications implying that the 5d electrons of Na2IrO3 are less strongly localized compared with those of Sr3NiIrO6 and Sr2IrO4. This implication was confirmed by showing that the Madelung potentials of the Ir4+ ions are less negative in Na2IrO3 than in Sr3NiIrO6, Sr2IrO4. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. As a result, the spin-orbital entanglement for the 5d spin-half ions Ir4+ is not as strong as has been assumed lately.},

  doi          = {10.1063/1.4943889},

  journal      = {Journal of Chemical Physics},

  number       = 11,

  volume       = 144,

  place        = {United States},

  year         = {Tue Mar 01 00:00:00 EST 2016},

  month        = {Tue Mar 01 00:00:00 EST 2016}

}

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Magnetic properties of ${Sr}_{3} {NiIrO}_{6}$ and ${Sr}_{3} {CoIrO}_{6}$ : Magnetic hysteresis with coercive fields of up to 55 T

Journal Article Singleton, John ; Kim, Jae Wook ; Topping, Craig V. ; ... - Physical Review B

Here, we report extraordinarily large magnetic hysteresis loops in the iridates Sr₃NiIrO₅ and Sr₃CoIrO₆. We find coercive magnetic fields of up to 55 T with switched magnetic moments ≈1μ_B per formula unit in Sr₃NiIrO₆ and coercive fields of up to 52 T with switched moments ≈3μ_B per formula unit in Sr₃CoIrO₆. We propose that the magnetic hysteresis involves the field-induced evolution of quasi-one-dimensional chains in a frustrated triangular configuration. In conclusion, the striking magnetic behavior is likely to be linked to the unusual spin-orbit-entangled local state of the Ir⁴⁺ ion and its potential for anisotropic exchange interactions.
Cited by 18
https://doi.org/10.1103/PhysRevB.94.224408

Full Text Available
Spin-orbit-controlled metal–insulator transition in Sr₂IrO₄

Journal Article Zwartsenberg, B. ; Day, R. P. ; Razzoli, E. ; ... - Nature Physics

In the context of correlated insulators, where electron–electron interactions (U) drive the localization of charge carriers, the metal–insulator transition is described as either bandwidth- or filling-controlled1. Motivated by the challenge of the insulating phase in Sr₂IrO₄, a new class of correlated insulators has been proposed, in which spin–orbit coupling (SOC) is believed to renormalize the bandwidth of the half-filled j_eff = 1/2 doublet, allowing a modest U to induce a charge-localized phase. Although this framework has been tacitly assumed, a thorough characterization of the ground state has been elusive. Furthermore, direct evidence for the role of SOC in stabilizing themore »« less
https://doi.org/10.1038/s41567-019-0750-y

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Title: Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analyses

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Generalized Gradient Approximation Made Simple journal, October 1996

A thermodynamic theory of “weak” ferromagnetism of antiferromagnetics journal, January 1958

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Lattice potentials as an instrument in crystal chemistry. I. Theory and calculation1 journal, January 1997

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

On the Origin of the Anisotropy Energy of CuCl2-2H2O journal, June 1953

Na 2 IrO 3 as a Novel Relativistic Mott Insulator with a 340-meV Gap journal, December 2012

Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction journal, April 2020

Density Functional Theory Analysis of the Interplay between Jahn−Teller Instability, Uniaxial Magnetism, Spin Arrangement, Metal−Metal Interaction, and Spin−Orbit Coupling in Ca 3 CoMO 6 (M = Co, Rh, Ir) journal, March 2011

Tunable ferroelectric polarization and its interplay with spin–orbit coupling in tin iodide perovskites journal, December 2014

Magnetic Effects and the Hartree-Fock Equation journal, May 1951

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

Ab initio study of low-dimensional quantum spin systems Sr 3 NiPtO 6 , Sr 3 CuPtO 6 , and Sr 3 NiIrO 6 journal, December 2010

Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr 2 IrO 4 by magnetically constrained noncollinear DFT journal, August 2015

Orbital reconstruction in nonpolar tetravalent transition-metal oxide layers journal, June 2015

Simple Models of Magnetism book, January 2008

Theory of Magnetism book, January 1996

Prediction of Spin Orientations in Terms of HOMO–LUMO Interactions Using Spin–Orbit Coupling as Perturbation journal, November 2015

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Electric Control of the Giant Rashba Effect in Bulk GeTe journal, October 2012

New Mechanism of Anisotropic Superexchange Interaction journal, March 1960

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

The chemical instability of Na2IrO3 in air journal, April 2014

A Modified Perturbation Procedure for a Problem in Paramagnetism journal, January 1950

Direct evidence of a zigzag spin-chain structure in the honeycomb lattice: A neutron and x-ray diffraction investigation of single-crystal Na 2 IrO 3 journal, May 2012

Direct evidence for dominant bond-directional interactions in a honeycomb lattice iridate Na2IrO3 journal, May 2015

Magnetic, magneto-optical, and structural properties of URhAl from first-principles calculations journal, May 2001

Topological insulators and superconductors journal, October 2011

Magnetic properties and energy-mapping analysis journal, January 2013

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

Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems journal, October 2008

Most spin-1/2 transition-metal ions do have single ion anisotropy journal, September 2014

Transition Metal Compounds book, January 2014

Synthesis, structure, and ferromagnetism of the oxygen defect pyrochlore system Lu 2 V 2 O 7 − x ( x = 0.40 – 0.65 ) journal, August 2007

Electrons dance in diamond journal, July 2013

Torque method for the theoretical determination of magnetocrystalline anisotropy journal, July 1996

Intrachain antiferromagnetic interaction and Mott state induced by spin-orbit coupling in Sr3NiIrO6 journal, May 2010

High-resolution X-ray luminescence extension imaging journal, February 2021

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

Spin-Orbit Coupling Effects in Zinc Blende Structures journal, October 1955

Crystal Growth and Magnetic Measurements on Aligned Single Crystals of the Oxides Sr 3 NiPtO 6 and Sr 3 CuPtO 6 journal, May 1999

Large orbital moment and spin-orbit enabled Mott transition in the Ising Fe honeycomb lattice of BaFe 2 ( PO 4 ) 2 journal, September 2015

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

Magnetic order in the pyrochlore iridates A 2 Ir 2 O 7 ( A = Y, Yb) journal, July 2012

Geometrically frustrated magnetic materials journal, January 2001

Magnetic and crystal structures of Sr 2 IrO 4 : A neutron diffraction study journal, April 2013

Antiferromagnetic Slater Insulator Phase of Na2IrO3 journal, June 2014

Theory of magnetism journal, January 1997

First-Principles Study of the Magnetic Structure of Na 2 IrO 3 journal, October 2015

Spin Waves and Revised Crystal Structure of Honeycomb Iridate Na 2 IrO 3 journal, March 2012

Impact of spin-orbit coupling on the magnetism of Sr3MIrO6 (M = Ni, Co) journal, April 2014

Analysis of the Uniaxial Magnetic Properties of High-Spin d 6 Ions at Trigonal Prism and Linear Two-Coordinate Sites: Uniaxial Magnetic Properties of Ca 3 Co 2 O 6 and Fe[C(SiMe 3 ) 3 ] 2 journal, June 2005

Single-ion anisotropy, Dzyaloshinskii-Moriya interaction, and negative magnetoresistance of the spin- 1 2 pyrochlore R 2 V 2 O 7 journal, May 2011

Topological Spin Texture in a Quantum Anomalous Hall Insulator journal, September 2014

On the Origin of the Anisotropy Energy of CuCl 2 -2H 2 O journal, June 1953

Strange magnetic multipoles and neutron diffraction by an iridate perovskite (Sr 2 IrO 4 ) journal, July 2014

Long-range magnetic ordering in Na 2 IrO 3 journal, June 2011

Valley polarization in MoS2 monolayers by optical pumping journal, June 2012

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

Ab initiomolecular dynamics for liquid metals journal, January 1993

Transition metal compounds journal, December 1976

Quantum Theory of Magnetism book, January 2009

Orbital reconstruction in nonpolar tetravalent transition-metal oxide layers null, January 2015

The Chemical Instability of Na2IrO3 in Air text, January 2013

Antiferromagnetic Slater Insulator Phase of Na2IrO3 text, January 2013

Impact of spin-orbit coupling on the magnetism of Sr3MIrO6 (M = Ni, Co) text, January 2013

Topological Spin Texture in a Quantum Anomalous Hall Insulator text, January 2014

Most spin-1/2 transition-metal ions do have single ion anisotropy text, January 2014

Superconducting current and low-energy states in a mesa-heterostructure interlayered with a strontium iridate film with strong spin-orbit interaction journal, July 2019

The Conceptual Dilemma of the One-Electron Picture in Describing the Uniaxial Magnetism at Linear Coordination Sites: The Conceptual Dilemma of the One-Electron Picture in Describing the Uniaxial Magnetism at Linear Coordination Sites journal, May 2019

First-principles calculation of spin and orbital contributions to magnetically ordered moments in Sr 2 IrO 4 journal, April 2020

Title: Spin orientations of the spin-half Ir⁴⁺ ions in Sr₃NiIrO₆, Sr₂IrO₄ and Na₂IrO₃: Density functional, perturbation theory and Madelung potential analyses

Generalized Gradient Approximation Made Simple
journal, October 1996

A thermodynamic theory of “weak” ferromagnetism of antiferromagnetics
journal, January 1958

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Lattice potentials as an instrument in crystal chemistry. I. Theory and calculation1
journal, January 1997

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

On the Origin of the Anisotropy Energy of CuCl2-2H2O
journal, June 1953

${Na}_{2} {IrO}_{3}$ as a Novel Relativistic Mott Insulator with a 340-meV Gap
journal, December 2012

Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
journal, April 2020

Density Functional Theory Analysis of the Interplay between Jahn−Teller Instability, Uniaxial Magnetism, Spin Arrangement, Metal−Metal Interaction, and Spin−Orbit Coupling in Ca ₃ CoMO ₆ (M = Co, Rh, Ir)
journal, March 2011

Tunable ferroelectric polarization and its interplay with spin–orbit coupling in tin iodide perovskites
journal, December 2014

Magnetic Effects and the Hartree-Fock Equation
journal, May 1951

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Ab initio study of low-dimensional quantum spin systems ${Sr}_{3} {NiPtO}_{6}$ , ${Sr}_{3} {CuPtO}_{6}$ , and ${Sr}_{3} {NiIrO}_{6}$
journal, December 2010

Anisotropic magnetic couplings and structure-driven canted to collinear transitions in ${Sr}_{2} {IrO}_{4}$ by magnetically constrained noncollinear DFT
journal, August 2015

Orbital reconstruction in nonpolar tetravalent transition-metal oxide layers
journal, June 2015

Simple Models of Magnetism
book, January 2008

Theory of Magnetism
book, January 1996

Prediction of Spin Orientations in Terms of HOMO–LUMO Interactions Using Spin–Orbit Coupling as Perturbation
journal, November 2015

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Electric Control of the Giant Rashba Effect in Bulk GeTe
journal, October 2012

New Mechanism of Anisotropic Superexchange Interaction
journal, March 1960

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

The chemical instability of Na2IrO3 in air
journal, April 2014

A Modified Perturbation Procedure for a Problem in Paramagnetism
journal, January 1950

Direct evidence of a zigzag spin-chain structure in the honeycomb lattice: A neutron and x-ray diffraction investigation of single-crystal Na $_{2}$ IrO $_{3}$
journal, May 2012

Direct evidence for dominant bond-directional interactions in a honeycomb lattice iridate Na2IrO3
journal, May 2015

Magnetic, magneto-optical, and structural properties of URhAl from first-principles calculations
journal, May 2001

Topological insulators and superconductors
journal, October 2011

Magnetic properties and energy-mapping analysis
journal, January 2013

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

Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems
journal, October 2008

Most spin-1/2 transition-metal ions do have single ion anisotropy
journal, September 2014

Transition Metal Compounds
book, January 2014

Synthesis, structure, and ferromagnetism of the oxygen defect pyrochlore system ${Lu}_{2} V_{2} O_{7 - x}$ $(x = 0.40 - 0.65)$
journal, August 2007

Electrons dance in diamond
journal, July 2013

Torque method for the theoretical determination of magnetocrystalline anisotropy
journal, July 1996

Intrachain antiferromagnetic interaction and Mott state induced by spin-orbit coupling in Sr3NiIrO6
journal, May 2010

High-resolution X-ray luminescence extension imaging
journal, February 2021

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

Spin-Orbit Coupling Effects in Zinc Blende Structures
journal, October 1955

Crystal Growth and Magnetic Measurements on Aligned Single Crystals of the Oxides Sr ₃ NiPtO ₆ and Sr ₃ CuPtO ₆
journal, May 1999

Large orbital moment and spin-orbit enabled Mott transition in the Ising Fe honeycomb lattice of ${BaFe}_{2} {({PO}_{4})}_{2}$
journal, September 2015

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

Magnetic order in the pyrochlore iridates $A_{2}$ Ir $_{2}$ O $_{7}$ ( $A$ = Y, Yb)
journal, July 2012

Geometrically frustrated magnetic materials
journal, January 2001

Magnetic and crystal structures of ${Sr}_{2} {IrO}_{4}$ : A neutron diffraction study
journal, April 2013

Antiferromagnetic Slater Insulator Phase of Na2IrO3
journal, June 2014

Theory of magnetism
journal, January 1997

First-Principles Study of the Magnetic Structure of ${Na}_{2} {IrO}_{3}$
journal, October 2015

Spin Waves and Revised Crystal Structure of Honeycomb Iridate ${Na}_{2} {IrO}_{3}$
journal, March 2012

Impact of spin-orbit coupling on the magnetism of Sr3MIrO6 (M = Ni, Co)
journal, April 2014

Analysis of the Uniaxial Magnetic Properties of High-Spin d ⁶ Ions at Trigonal Prism and Linear Two-Coordinate Sites: Uniaxial Magnetic Properties of Ca ₃ Co ₂ O ₆ and Fe[C(SiMe ₃ ) ₃ ] ₂
journal, June 2005

Single-ion anisotropy, Dzyaloshinskii-Moriya interaction, and negative magnetoresistance of the spin- $\frac{1}{2}$ pyrochlore $R_{2}$ V $_{2}$ O $_{7}$
journal, May 2011

Topological Spin Texture in a Quantum Anomalous Hall Insulator
journal, September 2014

On the Origin of the Anisotropy Energy of CuCl ₂ -2H ₂ O
journal, June 1953

Strange magnetic multipoles and neutron diffraction by an iridate perovskite (Sr ₂ IrO ₄ )
journal, July 2014

Long-range magnetic ordering in Na $_{2}$ IrO $_{3}$
journal, June 2011

Valley polarization in MoS2 monolayers by optical pumping
journal, June 2012

Novel $J_{eff} = 1 / 2$ Mott State Induced by Relativistic Spin-Orbit Coupling in ${Sr}_{2} {IrO}_{4}$
journal, August 2008

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Transition metal compounds
journal, December 1976

Quantum Theory of Magnetism
book, January 2009

Orbital reconstruction in nonpolar tetravalent transition-metal oxide layers
null, January 2015

The Chemical Instability of Na2IrO3 in Air
text, January 2013

Antiferromagnetic Slater Insulator Phase of Na2IrO3
text, January 2013

Impact of spin-orbit coupling on the magnetism of Sr3MIrO6 (M = Ni, Co)
text, January 2013

Topological Spin Texture in a Quantum Anomalous Hall Insulator
text, January 2014

Most spin-1/2 transition-metal ions do have single ion anisotropy
text, January 2014

Superconducting current and low-energy states in a mesa-heterostructure interlayered with a strontium iridate film with strong spin-orbit interaction
journal, July 2019

The Conceptual Dilemma of the One-Electron Picture in Describing the Uniaxial Magnetism at Linear Coordination Sites: The Conceptual Dilemma of the One-Electron Picture in Describing the Uniaxial Magnetism at Linear Coordination Sites
journal, May 2019

First-principles calculation of spin and orbital contributions to magnetically ordered moments in ${Sr}_{2} {IrO}_{4}$
journal, April 2020