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

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

Journal Article · Tue Mar 01 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4943889· OSTI ID:1240021

Gordon, Elijah E. ^[1]; Xiang, Hongjun ^[2]; Koehler, Jurgen ^[3]; Whangbo, Myung -Hwan ^[4]

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

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.

View Accepted Manuscript (DOE)

Research Organization:: North Carolina State Univ., Raleigh, NC (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1240021

Alternate ID(s):: OSTI ID: 1242560
OSTI ID: 22660822

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 11 Vol. 144; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (101)

Orbital Interactions in Chemistry Albright, Thomas A.; Burdett, Jeremy K.; Whangbo, Myung-Hwan John Wiley & Sons, Inc. https://doi.org/10.1002/9781118558409	book	January 2013
Electric Control of the Giant Rashba Effect in Bulk GeTe Di Sante, Domenico; Barone, Paolo; Bertacco, Riccardo Advanced Materials, Vol. 25, Issue 4 https://doi.org/10.1002/adma.201203199	journal	October 2012
Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems Dai, Dadi; Xiang, Hongjun; Whangbo, Myung-Hwan Journal of Computational Chemistry, Vol. 29, Issue 13 https://doi.org/10.1002/jcc.21011	journal	October 2008
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
Quantum Theory of Magnetism White, Robert M. Springer Series in SOLID-STATE SCIENCES https://doi.org/10.1007/978-3-540-69025-2	book	January 2007
Quantum Theory of Magnetism Nolting, Wolfgang; Ramakanth, Anupuru Springer Berlin, Heidelberg https://doi.org/10.1007/978-3-540-85416-6	book	January 2009
Theory of Magnetism Yosida, Kei Springer Series in Solid-State Sciences https://doi.org/10.1007/978-3-662-03297-8	book	January 1996
A thermodynamic theory of “weak” ferromagnetism of antiferromagnetics Dzyaloshinsky, I. Journal of Physics and Chemistry of Solids, Vol. 4, Issue 4 https://doi.org/10.1016/0022-3697(58)90076-3	journal	January 1958
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
The chemical instability of Na2IrO3 in air Krizan, J. W.; Roudebush, J. H.; Fox, G. M. Materials Research Bulletin, Vol. 52 https://doi.org/10.1016/j.materresbull.2014.01.021	journal	April 2014
Transition Metal Compounds Khomskii, Daniel I. https://doi.org/10.1017/CBO9781139096782	book	January 2014
Transition Metal Compounds Khomskii, Daniel I. https://doi.org/10.1017/cbo9781139096782	book	January 2014
Prediction of Spin Orientations in Terms of HOMO–LUMO Interactions Using Spin–Orbit Coupling as Perturbation Whangbo, Myung-Hwan; Gordon, Elijah E.; Xiang, Hongjun Accounts of Chemical Research, Vol. 48, Issue 12 https://doi.org/10.1021/acs.accounts.5b00408	journal	November 2015
Crystal Growth and Magnetic Measurements on Aligned Single Crystals of the Oxides Sr ₃ NiPtO ₆ and Sr ₃ CuPtO ₆ Claridge, John B.; Layland, Ralph C.; Henley, W. Hampton Chemistry of Materials, Vol. 11, Issue 5 https://doi.org/10.1021/cm9811592	journal	May 1999
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 Dai, Dadi; Whangbo, Myung-Hwan Inorganic Chemistry, Vol. 44, Issue 12 https://doi.org/10.1021/ic050185g	journal	June 2005
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) Zhang, Yuemei; Kan, Erjun; Xiang, Hongjun Inorganic Chemistry, Vol. 50, Issue 5 https://doi.org/10.1021/ic1022278	journal	March 2011
Transition metal compounds Garner, C. David Nature, Vol. 264, Issue 5585 https://doi.org/10.1038/264488a0	journal	December 1976
Tunable ferroelectric polarization and its interplay with spin–orbit coupling in tin iodide perovskites Stroppa, Alessandro; Di Sante, Domenico; Barone, Paolo Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6900	journal	December 2014
Orbital reconstruction in nonpolar tetravalent transition-metal oxide layers Bogdanov, Nikolay A.; Katukuri, Vamshi M.; Romhányi, Judit Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8306	journal	June 2015
Electrons dance in diamond Nebel, Christoph E. Nature Materials, Vol. 12, Issue 8 https://doi.org/10.1038/nmat3724	journal	July 2013
Valley polarization in MoS2 monolayers by optical pumping Zeng, Hualing; Dai, Junfeng; Yao, Wang Nature Nanotechnology, Vol. 7, Issue 8 https://doi.org/10.1038/nnano.2012.95	journal	June 2012
Direct evidence for dominant bond-directional interactions in a honeycomb lattice iridate Na2IrO3 Hwan Chun, Sae; Kim, Jong-Woo; Kim, Jungho Nature Physics, Vol. 11, Issue 6 https://doi.org/10.1038/nphys3322	journal	May 2015
Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction Zhou, Jing; Zhang, Linjuan; Huang, Yu-Cheng Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15925-2	journal	April 2020
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Impact of spin-orbit coupling on the magnetism of Sr3MIrO6 (M = Ni, Co) Ou, Xuedong; Wu, Hua Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep04609	journal	April 2014
Antiferromagnetic Slater Insulator Phase of Na2IrO3 Kim, Hyun-Jung; Lee, Jun-Ho; Cho, Jun-Hyung Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep05253	journal	June 2014
Magnetic properties and energy-mapping analysis Xiang, Hongjun; Lee, Changhoon; Koo, Hyun-Joo Dalton Trans., Vol. 42, Issue 4 https://doi.org/10.1039/C2DT31662E	journal	January 2013
Geometrically frustrated magnetic materials Greedan, John E. Journal of Materials Chemistry, Vol. 11, Issue 1 https://doi.org/10.1039/b003682j	journal	January 2001
Magnetic properties and energy-mapping analysis Xiang, Hongjun; Lee, Changhoon; Koo, Hyun-Joo Dalton Trans., Vol. 42, Issue 4 https://doi.org/10.1039/c2dt31662e	journal	January 2013
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Intrachain antiferromagnetic interaction and Mott state induced by spin-orbit coupling in Sr3NiIrO6 Zhang, G. R.; Zhang, X. L.; Jia, T. Journal of Applied Physics, Vol. 107, Issue 9 https://doi.org/10.1063/1.3360339	journal	May 2010
Most spin-1/2 transition-metal ions do have single ion anisotropy Liu, Jia; Koo, Hyun-Joo; Xiang, Hongjun The Journal of Chemical Physics, Vol. 141, Issue 12 https://doi.org/10.1063/1.4896148	journal	September 2014
A Modified Perturbation Procedure for a Problem in Paramagnetism Pryce, M. H. L. Proceedings of the Physical Society. Section A, Vol. 63, Issue 1 https://doi.org/10.1088/0370-1298/63/1/304	journal	January 1950
Strange magnetic multipoles and neutron diffraction by an iridate perovskite (Sr ₂ IrO ₄ ) Lovesey, S. W.; Khalyavin, D. D. Journal of Physics: Condensed Matter, Vol. 26, Issue 32 https://doi.org/10.1088/0953-8984/26/32/322201	journal	July 2014
Simple Models of Magnetism Skomski, Ralph Oxford University Press https://doi.org/10.1093/acprof:oso/9780198570752.001.0001	book	January 2008
Spin-Orbit Coupling Effects in Zinc Blende Structures Dresselhaus, G. Physical Review, Vol. 100, Issue 2 https://doi.org/10.1103/PhysRev.100.580	journal	October 1955
Magnetic Effects and the Hartree-Fock Equation Slater, J. C. Physical Review, Vol. 82, Issue 4 https://doi.org/10.1103/PhysRev.82.538	journal	May 1951
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Torque method for the theoretical determination of magnetocrystalline anisotropy Wang, Xindong; Wu, Ruqian; Wang, Ding-sheng Physical Review B, Vol. 54, Issue 1 https://doi.org/10.1103/PhysRevB.54.61	journal	July 1996
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Synthesis, structure, and ferromagnetism of the oxygen defect pyrochlore system Lu 2 V 2 O 7 − x ( x = 0.40 – 0.65 ) Knoke, G. T.; Niazi, A.; Hill, J. M. Physical Review B, Vol. 76, Issue 5 https://doi.org/10.1103/PhysRevB.76.054439	journal	August 2007
Ab initio study of low-dimensional quantum spin systems Sr 3 NiPtO 6 , Sr 3 CuPtO 6 , and Sr 3 NiIrO 6 Sarkar, Soumyajit; Kanungo, Sudipta; Saha-Dasgupta, T. Physical Review B, Vol. 82, Issue 23 https://doi.org/10.1103/PhysRevB.82.235122	journal	December 2010
Single-ion anisotropy, Dzyaloshinskii-Moriya interaction, and negative magnetoresistance of the spin- 1 2 pyrochlore R 2 V 2 O 7 Xiang, H. J.; Kan, E. J.; Whangbo, M. -H. Physical Review B, Vol. 83, Issue 17 https://doi.org/10.1103/PhysRevB.83.174402	journal	May 2011
Long-range magnetic ordering in Na 2 IrO 3 Liu, X.; Berlijn, T.; Yin, W. -G. Physical Review B, Vol. 83, Issue 22 https://doi.org/10.1103/PhysRevB.83.220403	journal	June 2011
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 Ye, Feng; Chi, Songxue; Cao, Huibo Physical Review B, Vol. 85, Issue 18 https://doi.org/10.1103/PhysRevB.85.180403	journal	May 2012
Structure and magnetic properties of the pyrochlore iridate Y 2 Ir 2 O 7 Shapiro, M. C.; Riggs, Scott C.; Stone, M. B. Physical Review B, Vol. 85, Issue 21 https://doi.org/10.1103/PhysRevB.85.214434	journal	June 2012
Magnetic order in the pyrochlore iridates A 2 Ir 2 O 7 ( A = Y, Yb) Disseler, S. M.; Dhital, Chetan; Amato, A. Physical Review B, Vol. 86, Issue 1 https://doi.org/10.1103/PhysRevB.86.014428	journal	July 2012
Magnetic and crystal structures of Sr 2 IrO 4 : A neutron diffraction study Ye, Feng; Chi, Songxue; Chakoumakos, Bryan C. Physical Review B, Vol. 87, Issue 14 https://doi.org/10.1103/PhysRevB.87.140406	journal	April 2013
Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr 2 IrO 4 by magnetically constrained noncollinear DFT Liu, Peitao; Khmelevskyi, Sergii; Kim, Bongjae Physical Review B, Vol. 92, Issue 5 https://doi.org/10.1103/PhysRevB.92.054428	journal	August 2015
Large orbital moment and spin-orbit enabled Mott transition in the Ising Fe honeycomb lattice of BaFe 2 ( PO 4 ) 2 Song, Young-Joon; Lee, Kwan-Woo; Pickett, Warren E. Physical Review B, Vol. 92, Issue 12 https://doi.org/10.1103/PhysRevB.92.125109	journal	September 2015
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
Spin Waves and Revised Crystal Structure of Honeycomb Iridate Na 2 IrO 3 Choi, S. K.; Coldea, R.; Kolmogorov, A. N. Physical Review Letters, Vol. 108, Issue 12 https://doi.org/10.1103/PhysRevLett.108.127204	journal	March 2012
Na 2 IrO 3 as a Novel Relativistic Mott Insulator with a 340-meV Gap Comin, R.; Levy, G.; Ludbrook, B. Physical Review Letters, Vol. 109, Issue 26 https://doi.org/10.1103/PhysRevLett.109.266406	journal	December 2012
Crystal-Field Splitting and Correlation Effect on the Electronic Structure of A 2 IrO 3 Gretarsson, H.; Clancy, J. P.; Liu, X. Physical Review Letters, Vol. 110, Issue 7 https://doi.org/10.1103/PhysRevLett.110.076402	journal	February 2013
Topological Spin Texture in a Quantum Anomalous Hall Insulator Wu, Jiansheng; Liu, Jie; Liu, Xiong-Jun Physical Review Letters, Vol. 113, Issue 13 https://doi.org/10.1103/PhysRevLett.113.136403	journal	September 2014
First-Principles Study of the Magnetic Structure of Na 2 IrO 3 Hu, Kaige; Wang, Fa; Feng, Ji Physical Review Letters, Vol. 115, Issue 16 https://doi.org/10.1103/PhysRevLett.115.167204	journal	October 2015
New Mechanism of Anisotropic Superexchange Interaction Moriya, Tôru Physical Review Letters, Vol. 4, Issue 5 https://doi.org/10.1103/PhysRevLett.4.228	journal	March 1960
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Topological insulators and superconductors Qi, Xiao-Liang; Zhang, Shou-Cheng Reviews of Modern Physics, Vol. 83, Issue 4 https://doi.org/10.1103/RevModPhys.83.1057	journal	October 2011
Spin-Orbit Coupling Effects in Zinc Blende Structures Dresselhaus, G. Physical Review, Vol. 100, Issue 2 https://doi.org/10.1103/physrev.100.580	journal	October 1955
Magnetic Effects and the Hartree-Fock Equation Slater, J. C. Physical Review, Vol. 82, Issue 4 https://doi.org/10.1103/physrev.82.538	journal	May 1951
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/physrevb.47.558	journal	January 1993
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
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/physrevb.54.11169	journal	October 1996
Torque method for the theoretical determination of magnetocrystalline anisotropy Wang, Xindong; Wu, Ruqian; Wang, Ding-sheng Physical Review B, Vol. 54, Issue 1 https://doi.org/10.1103/physrevb.54.61	journal	July 1996
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/physrevb.57.1505	journal	January 1998
Magnetic, magneto-optical, and structural properties of URhAl from first-principles calculations Kuneš, J.; Novák, P.; Diviš, M. Physical Review B, Vol. 63, Issue 20 https://doi.org/10.1103/physrevb.63.205111	journal	May 2001
Cooperative effect of electron correlation and spin-orbit coupling on the electronic and magnetic properties of Ba 2 Na Os O 6 Xiang, H. J.; Whangbo, M. -H. Physical Review B, Vol. 75, Issue 5 https://doi.org/10.1103/physrevb.75.052407	journal	February 2007
Synthesis, structure, and ferromagnetism of the oxygen defect pyrochlore system Lu 2 V 2 O 7 − x ( x = 0.40 – 0.65 ) Knoke, G. T.; Niazi, A.; Hill, J. M. Physical Review B, Vol. 76, Issue 5 https://doi.org/10.1103/physrevb.76.054439	journal	August 2007
Antiferromagnetic Mott insulating state in single crystals of the honeycomb lattice material Na 2 IrO 3 Singh, Yogesh; Gegenwart, P. Physical Review B, Vol. 82, Issue 6 https://doi.org/10.1103/physrevb.82.064412	journal	August 2010
Ab initio study of low-dimensional quantum spin systems Sr 3 NiPtO 6 , Sr 3 CuPtO 6 , and Sr 3 NiIrO 6 Sarkar, Soumyajit; Kanungo, Sudipta; Saha-Dasgupta, T. Physical Review B, Vol. 82, Issue 23 https://doi.org/10.1103/physrevb.82.235122	journal	December 2010
Single-ion anisotropy, Dzyaloshinskii-Moriya interaction, and negative magnetoresistance of the spin- 1 2 pyrochlore R 2 V 2 O 7 Xiang, H. J.; Kan, E. J.; Whangbo, M. -H. Physical Review B, Vol. 83, Issue 17 https://doi.org/10.1103/physrevb.83.174402	journal	May 2011
Long-range magnetic ordering in Na 2 IrO 3 Liu, X.; Berlijn, T.; Yin, W. -G. Physical Review B, Vol. 83, Issue 22 https://doi.org/10.1103/physrevb.83.220403	journal	June 2011
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 Ye, Feng; Chi, Songxue; Cao, Huibo Physical Review B, Vol. 85, Issue 18 https://doi.org/10.1103/physrevb.85.180403	journal	May 2012
Structure and magnetic properties of the pyrochlore iridate Y 2 Ir 2 O 7 Shapiro, M. C.; Riggs, Scott C.; Stone, M. B. Physical Review B, Vol. 85, Issue 21 https://doi.org/10.1103/physrevb.85.214434	journal	June 2012
Magnetic order in the pyrochlore iridates A 2 Ir 2 O 7 ( A = Y, Yb) Disseler, S. M.; Dhital, Chetan; Amato, A. Physical Review B, Vol. 86, Issue 1 https://doi.org/10.1103/physrevb.86.014428	journal	July 2012
Magnetic and crystal structures of Sr 2 IrO 4 : A neutron diffraction study Ye, Feng; Chi, Songxue; Chakoumakos, Bryan C. Physical Review B, Vol. 87, Issue 14 https://doi.org/10.1103/physrevb.87.140406	journal	April 2013
Magnetic order in the frustrated Ising-like chain compound Sr 3 Ni Ir O 6 Lefrançois, E.; Chapon, L. C.; Simonet, V. Physical Review B, Vol. 90, Issue 1 https://doi.org/10.1103/physrevb.90.014408	journal	July 2014
Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr 2 IrO 4 by magnetically constrained noncollinear DFT Liu, Peitao; Khmelevskyi, Sergii; Kim, Bongjae Physical Review B, Vol. 92, Issue 5 https://doi.org/10.1103/physrevb.92.054428	journal	August 2015
Large orbital moment and spin-orbit enabled Mott transition in the Ising Fe honeycomb lattice of BaFe 2 ( PO 4 ) 2 Song, Young-Joon; Lee, Kwan-Woo; Pickett, Warren E. Physical Review B, Vol. 92, Issue 12 https://doi.org/10.1103/physrevb.92.125109	journal	September 2015
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
Spin Waves and Revised Crystal Structure of Honeycomb Iridate Na 2 IrO 3 Choi, S. K.; Coldea, R.; Kolmogorov, A. N. Physical Review Letters, Vol. 108, Issue 12 https://doi.org/10.1103/physrevlett.108.127204	journal	March 2012
Na 2 IrO 3 as a Novel Relativistic Mott Insulator with a 340-meV Gap Comin, R.; Levy, G.; Ludbrook, B. Physical Review Letters, Vol. 109, Issue 26 https://doi.org/10.1103/physrevlett.109.266406	journal	December 2012
Crystal-Field Splitting and Correlation Effect on the Electronic Structure of A 2 IrO 3 Gretarsson, H.; Clancy, J. P.; Liu, X. Physical Review Letters, Vol. 110, Issue 7 https://doi.org/10.1103/physrevlett.110.076402	journal	February 2013
Topological Spin Texture in a Quantum Anomalous Hall Insulator Wu, Jiansheng; Liu, Jie; Liu, Xiong-Jun Physical Review Letters, Vol. 113, Issue 13 https://doi.org/10.1103/physrevlett.113.136403	journal	September 2014
First-Principles Study of the Magnetic Structure of Na 2 IrO 3 Hu, Kaige; Wang, Fa; Feng, Ji Physical Review Letters, Vol. 115, Issue 16 https://doi.org/10.1103/physrevlett.115.167204	journal	October 2015
New Mechanism of Anisotropic Superexchange Interaction Moriya, Tôru Physical Review Letters, Vol. 4, Issue 5 https://doi.org/10.1103/physrevlett.4.228	journal	March 1960
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Topological insulators and superconductors Qi, Xiao-Liang; Zhang, Shou-Cheng Reviews of Modern Physics, Vol. 83, Issue 4 https://doi.org/10.1103/revmodphys.83.1057	journal	October 2011
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
On the Origin of the Anisotropy Energy of CuCl ₂ -2H ₂ O Moriya, Toru; Yosida, Kei Progress of Theoretical Physics, Vol. 9, Issue 6 https://doi.org/10.1143/ptp.9.663	journal	June 1953
On the Origin of the Anisotropy Energy of CuCl2-2H2O Moriya, T.; Yosida, K. Progress of Theoretical Physics, Vol. 9, Issue 6 https://doi.org/10.1143/ptp/9.6.663	journal	June 1953
Lattice potentials as an instrument in crystal chemistry. I. Theory and calculation1 Beyer, T.; Beck, H. P. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 212, Issue 8 https://doi.org/10.1524/zkri.1997.212.8.559	journal	January 1997
Theory of magnetism Berkov, D. V. Zeitschrift für Physikalische Chemie, Vol. 198, Issue 1-2 https://doi.org/10.1524/zpch.1997.198.part_1_2.275a	journal	January 1997
Orbital reconstruction in nonpolar tetravalent transition-metal oxide layers Bogdanov, Nikolay A.; Katukuri, Vamshi M.; Romhányi, Judit London : Nature Publishing Group https://doi.org/10.34657/4991	null	January 2015
The Chemical Instability of Na2IrO3 in Air Krizan, Jason W.; Roudebush, John H.; Fox, Gary M. arXiv https://doi.org/10.48550/arxiv.1312.1637	text	January 2013
Antiferromagnetic Slater Insulator Phase of Na2IrO3 Kim, Hyun-Jung; Lee, Jun-Ho; Cho, Jun-Hyung arXiv https://doi.org/10.48550/arxiv.1312.6264	text	January 2013
Impact of spin-orbit coupling on the magnetism of Sr3MIrO6 (M = Ni, Co) Ou, Xuedong; Wu, Hua arXiv https://doi.org/10.48550/arxiv.1312.7411	text	January 2013
Topological Spin Texture in a Quantum Anomalous Hall Insulator Wu, Jiansheng; Liu, Jie; Liu, Xiong-Jun arXiv https://doi.org/10.48550/arxiv.1401.0415	text	January 2014
Most spin-1/2 transition-metal ions do have single ion anisotropy Liu, Jia; Koo, Hyun-Joo; Xiang, Hongjun arXiv https://doi.org/10.48550/arxiv.1409.2795	text	January 2014

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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 Koo, Hyun-Joo; Kasapbasi, Esra E.; Whitten, Jerry L. European Journal of Inorganic Chemistry, Vol. 2019, Issue 21 https://doi.org/10.1002/ejic.201900370	journal	May 2019
Superconducting current and low-energy states in a mesa-heterostructure interlayered with a strontium iridate film with strong spin-orbit interaction Petrzhik, A. M.; Constantinian, K. Y.; Ovsyannikov, G. A. Physical Review B, Vol. 100, Issue 2 https://doi.org/10.1103/physrevb.100.024501	journal	July 2019
First-principles calculation of spin and orbital contributions to magnetically ordered moments in Sr 2 IrO 4 Lane, Christopher; Zhang, Yubo; Furness, James W. Physical Review B, Vol. 101, Issue 15 https://doi.org/10.1103/physrevb.101.155110	journal	April 2020

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Related Subjects

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