Nature of the insulating ground state of the 5d postperovskite CaIrO3

Kim, Sun -Woo; Liu, Chen; Kim, Hyun -Jung; Lee, Jun -Ho; Yao, Yongxin; Ho, Kai -Ming; Cho, Jun -Hyung

doi:10.1103/PhysRevLett.115.096401

Title: Nature of the insulating ground state of the 5d postperovskite CaIrO₃

Journal Article · Wed Aug 26 00:00:00 EDT 2015 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.115.096401· OSTI ID:1234528

Kim, Sun -Woo ^[1]; Liu, Chen ^[2]; Kim, Hyun -Jung ^[1]; Lee, Jun -Ho ^[1]; Yao, Yongxin ^[2]; Ho, Kai -Ming ^[3]; Cho, Jun -Hyung ^[1]

Hanyang Univ., Seoul (Korea)
Iowa State Univ., Ames, IA (United States)
Iowa State Univ., Ames, IA (United States); Univ. of Science and Technology of China, Anhui (China)

In this study, the insulating ground state of the 5d transition metal oxide CaIrO₃ has been classified as a Mott-type insulator. Based on a systematic density functional theory (DFT) study with local, semilocal, and hybrid exchange-correlation functionals, we reveal that the Ir t_{2_g} states exhibit large splittings and one-dimensional electronic states along the c axis due to a tetragonal crystal field. Our hybrid DFT calculation adequately describes the antiferromagnetic (AFM) order along the c direction via a superexchange interaction between Ir⁴⁺ spins. Furthermore, the spin-orbit coupling (SOC) hybridizes the t_{2_g} states to open an insulating gap. These results indicate that CaIrO₃ can be represented as a spin-orbit Slater insulator, driven by the interplay between a long-range AFM order and the SOC. Such a Slater mechanism for the gap formation is also demonstrated by the DFT + dynamical mean field theory calculation, where the metal-insulator transition and the paramagnetic to AFM phase transition are concomitant with each other.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: 2015R1A2A2A01003248; KSC-2014-C3-011; AC02-07CH11358; 61434002

OSTI ID:: 1234528

Alternate ID(s):: OSTI ID: 1213107

Report Number(s):: IS-J-8795; PRLTAO; TRN: US1600382

Journal Information:: Physical Review Letters, Vol. 115, Issue 9; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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References (36)

Metal-insulator transitions Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263 https://doi.org/10.1103/RevModPhys.70.1039	journal	October 1998
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
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
Temperature dependence of the electronic structure of the $J_{eff} = \frac{1}{2}$ Mott insulator ${Sr}_{2} {IrO}_{4}$ studied by optical spectroscopy Moon, S. J.; Jin, Hosub; Choi, W. S. Physical Review B, Vol. 80, Issue 19 https://doi.org/10.1103/PhysRevB.80.195110	journal	November 2009
Ab initio Studies on the Interplay between Spin-Orbit Interaction and Coulomb Correlation in ${Sr}_{2} {IrO}_{4}$ and ${Ba}_{2} {IrO}_{4}$ Arita, R.; Kuneš, J.; Kozhevnikov, A. V. Physical Review Letters, Vol. 108, Issue 8 https://doi.org/10.1103/PhysRevLett.108.086403	journal	February 2012
Atomically resolved spectroscopic study of Sr2IrO4: Experiment and theory Li, Qing; Cao, Guixin; Okamoto, Satoshi Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep03073	journal	October 2013
Quantum Spin Hall Effect in a Transition Metal Oxide ${Na}_{2} {IrO}_{3}$ Shitade, Atsuo; Katsura, Hosho; Kuneš, Jan Physical Review Letters, Vol. 102, Issue 25 https://doi.org/10.1103/PhysRevLett.102.256403	journal	June 2009
${Na}_{2} {IrO}_{3}$ 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
Metal-insulator transition in ${Ca}_{1 - x} {Na}_{x} Ir O_{3}$ with post-perovskite structure Ohgushi, K.; Gotou, H.; Yagi, T. Physical Review B, Vol. 74, Issue 24 https://doi.org/10.1103/PhysRevB.74.241104	journal	December 2006
Resonant X-ray Diffraction Study of the Strongly Spin-Orbit-Coupled Mott Insulator ${CaIrO}_{3}$ Ohgushi, Kenya; Yamaura, Jun-ichi; Ohsumi, Hiroyuki Physical Review Letters, Vol. 110, Issue 21 https://doi.org/10.1103/PhysRevLett.110.217212	journal	May 2013
${CaIrO}_{3}$ : A Spin-Orbit Mott Insulator Beyond the $j_{eff} = 1 / 2$ Ground State Sala, M. Moretti; Ohgushi, K.; Al-Zein, A. Physical Review Letters, Vol. 112, Issue 17 https://doi.org/10.1103/PhysRevLett.112.176402	journal	April 2014
First-principles study of the electronic structure and magnetism of CaIrO $_{3}$ Subedi, Alaska Physical Review B, Vol. 85, Issue 2 https://doi.org/10.1103/PhysRevB.85.020408	journal	January 2012
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
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
Magnetically Driven Metal-Insulator Transition in ${NaOsO}_{3}$ Calder, S.; Garlea, V. O.; McMorrow, D. F. Physical Review Letters, Vol. 108, Issue 25 https://doi.org/10.1103/PhysRevLett.108.257209	journal	June 2012
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
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
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevLett.78.1396	journal	February 1997
Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base Haule, Kristjan Physical Review B, Vol. 75, Issue 15 https://doi.org/10.1103/PhysRevB.75.155113	journal	April 2007
Self-consistent $G W$ determination of the interaction strength: Application to the iron arsenide superconductors Kutepov, A.; Haule, K.; Savrasov, S. Y. Physical Review B, Vol. 82, Issue 4 https://doi.org/10.1103/PhysRevB.82.045105	journal	July 2010
Effective $J = 1 / 2$ Insulating State in Ruddlesden-Popper Iridates: An $LDA + DMFT$ Study Zhang, Hongbin; Haule, Kristjan; Vanderbilt, David Physical Review Letters, Vol. 111, Issue 24 https://doi.org/10.1103/PhysRevLett.111.246402	journal	December 2013
Ab initio molecular dynamics for open-shell transition metals Kresse, G.; Hafner, J. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.13115	journal	November 1993
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
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
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
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
Tern�re Oxide der �bergangsmetalle. IV. Erdalkaliiridium(IV)-oxide: Kristallstruktur von CalrO3 Rodi, Fritz; Babel, Dietrich Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 336, Issue 1-2 https://doi.org/10.1002/zaac.19653360104	journal	March 1965
The crystal structure of CaIrO3 post-perovskite revisited Hirai, Shigeto; Welch, Mark D.; Aguado, Fernando Zeitschrift für Kristallographie, Vol. 224, Issue 7 https://doi.org/10.1524/zkri.2009.1138	journal	January 2009
First-principles theory of dilute magnetic semiconductors Sato, K.; Bergqvist, L.; Kudrnovský, J. Reviews of Modern Physics, Vol. 82, Issue 2 https://doi.org/10.1103/RevModPhys.82.1633	journal	May 2010
Theory of the Role of Covalence in the Perovskite-Type Manganites $[La, M (II)] Mn O_{3}$ Goodenough, John B. Physical Review, Vol. 100, Issue 2 https://doi.org/10.1103/PhysRev.100.564	journal	October 1955
Superexchange interaction and symmetry properties of electron orbitals Kanamori, Junjiro Journal of Physics and Chemistry of Solids, Vol. 10, Issue 2-3 https://doi.org/10.1016/0022-3697(59)90061-7	journal	July 1959
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao Physical Review Letters, Vol. 100, Issue 14 https://doi.org/10.1103/PhysRevLett.100.146401	journal	April 2008
Insights into Current Limitations of Density Functional Theory Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Science, Vol. 321, Issue 5890 https://doi.org/10.1126/science.1158722	journal	August 2008
Electronic structure calculations with dynamical mean-field theory Kotliar, G.; Savrasov, S. Y.; Haule, K. Reviews of Modern Physics, Vol. 78, Issue 3 https://doi.org/10.1103/RevModPhys.78.865	journal	August 2006
Transport and thermal properties of weakly ferromagnetic Sr ₂ IrO ₄ Kini, N. S.; Strydom, A. M.; Jeevan, H. S. Journal of Physics: Condensed Matter, Vol. 18, Issue 35 https://doi.org/10.1088/0953-8984/18/35/008	journal	August 2006

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Compensation temperatures and exchange bias in ${La}_{1.5} {Ca}_{0.5} {CoIrO}_{6}$ Coutrim, L. T.; Bittar, E. M.; Stavale, F. Physical Review B, Vol. 93, Issue 17 https://doi.org/10.1103/physrevb.93.174406	journal	May 2016
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
Models and Materials for Generalized Kitaev Magnetism Winter, Stephen M.; Tsirlin, Alexander A.; Daghofer, Maria arXiv https://doi.org/10.48550/arxiv.1706.06113	text	January 2017

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Title: Nature of the insulating ground state of the 5d postperovskite CaIrO₃