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

Abstract

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.

Authors:

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)

Publication Date:: Wed Aug 26 00:00:00 EDT 2015

Research Org.:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1234528

Alternate Identifier(s):: OSTI ID: 1213107

Report Number(s):: IS-J-8795
Journal ID: ISSN 0031-9007; PRLTAO; TRN: US1600382

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

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Volume: 115; Journal Issue: 9; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats


                    Kim, Sun -Woo, Liu, Chen, Kim, Hyun -Jung, Lee, Jun -Ho, Yao, Yongxin, Ho, Kai -Ming, and Cho, Jun -Hyung. Nature of the insulating ground state of the 5d postperovskite CaIrO3.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevLett.115.096401.

Copy to clipboard


                    Kim, Sun -Woo, Liu, Chen, Kim, Hyun -Jung, Lee, Jun -Ho, Yao, Yongxin, Ho, Kai -Ming, & Cho, Jun -Hyung. Nature of the insulating ground state of the 5d postperovskite CaIrO3.  United States.  https://doi.org/10.1103/PhysRevLett.115.096401

Copy to clipboard


                    Kim, Sun -Woo, Liu, Chen, Kim, Hyun -Jung, Lee, Jun -Ho, Yao, Yongxin, Ho, Kai -Ming, and Cho, Jun -Hyung. Wed .  
"Nature of the insulating ground state of the 5d postperovskite CaIrO3".  United States.  https://doi.org/10.1103/PhysRevLett.115.096401.  https://www.osti.gov/servlets/purl/1234528.

Copy to clipboard


                    
@article{osti_1234528,

  title        = {Nature of the insulating ground state of the 5d postperovskite CaIrO3},

  author       = {Kim, Sun -Woo and Liu, Chen and Kim, Hyun -Jung and Lee, Jun -Ho and Yao, Yongxin and Ho, Kai -Ming and Cho, Jun -Hyung},

  abstractNote = {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 t2g 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 t2g 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.},

  doi          = {10.1103/PhysRevLett.115.096401},

  journal      = {Physical Review Letters},

  number       = 9,

  volume       = 115,

  place        = {United States},

  year         = {Wed Aug 26 00:00:00 EDT 2015},

  month        = {Wed Aug 26 00:00:00 EDT 2015}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1103/PhysRevLett.115.096401

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 22 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Metal-Insulator Transitions
book, January 1990

Mott, Nevill
CRC Press
DOI: 10.1201/b12795

Metal-insulator transitions
journal, October 1998

Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori
Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263
DOI: 10.1103/RevModPhys.70.1039

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

Kim, B. J.; Jin, Hosub; Moon, S. J.
Physical Review Letters, Vol. 101, Issue 7
DOI: 10.1103/PhysRevLett.101.076402

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

Kim, B. J.; Ohsumi, H.; Komesu, T.
Science, Vol. 323, Issue 5919
DOI: 10.1126/science.1167106

Temperature dependence of the electronic structure of the $J_{eff} = \frac{1}{2}$ Mott insulator ${Sr}_{2} {IrO}_{4}$ studied by optical spectroscopy
journal, November 2009

Moon, S. J.; Jin, Hosub; Choi, W. S.
Physical Review B, Vol. 80, Issue 19
DOI: 10.1103/PhysRevB.80.195110

Ab initio Studies on the Interplay between Spin-Orbit Interaction and Coulomb Correlation in ${Sr}_{2} {IrO}_{4}$ and ${Ba}_{2} {IrO}_{4}$
journal, February 2012

Arita, R.; Kuneš, J.; Kozhevnikov, A. V.
Physical Review Letters, Vol. 108, Issue 8
DOI: 10.1103/PhysRevLett.108.086403

Atomically resolved spectroscopic study of Sr2IrO4: Experiment and theory
journal, October 2013

Li, Qing; Cao, Guixin; Okamoto, Satoshi
Scientific Reports, Vol. 3, Issue 1
DOI: 10.1038/srep03073

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

Shitade, Atsuo; Katsura, Hosho; Kuneš, Jan
Physical Review Letters, Vol. 102, Issue 25
DOI: 10.1103/PhysRevLett.102.256403

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

Comin, R.; Levy, G.; Ludbrook, B.
Physical Review Letters, Vol. 109, Issue 26
DOI: 10.1103/PhysRevLett.109.266406

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

Gretarsson, H.; Clancy, J. P.; Liu, X.
Physical Review Letters, Vol. 110, Issue 7
DOI: 10.1103/PhysRevLett.110.076402

Metal-insulator transition in ${Ca}_{1 - x} {Na}_{x} Ir O_{3}$ with post-perovskite structure
journal, December 2006

Ohgushi, K.; Gotou, H.; Yagi, T.
Physical Review B, Vol. 74, Issue 24
DOI: 10.1103/PhysRevB.74.241104

Resonant X-ray Diffraction Study of the Strongly Spin-Orbit-Coupled Mott Insulator ${CaIrO}_{3}$
journal, May 2013

Ohgushi, Kenya; Yamaura, Jun-ichi; Ohsumi, Hiroyuki
Physical Review Letters, Vol. 110, Issue 21
DOI: 10.1103/PhysRevLett.110.217212

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

Sala, M. Moretti; Ohgushi, K.; Al-Zein, A.
Physical Review Letters, Vol. 112, Issue 17
DOI: 10.1103/PhysRevLett.112.176402

First-principles study of the electronic structure and magnetism of CaIrO $_{3}$
journal, January 2012

Subedi, Alaska
Physical Review B, Vol. 85, Issue 2
DOI: 10.1103/PhysRevB.85.020408

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

Bogdanov, Nikolay A.; Katukuri, Vamshi M.; Stoll, Hermann
Physical Review B, Vol. 85, Issue 23
DOI: 10.1103/PhysRevB.85.235147

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

Slater, J. C.
Physical Review, Vol. 82, Issue 4
DOI: 10.1103/PhysRev.82.538

Magnetically Driven Metal-Insulator Transition in ${NaOsO}_{3}$
journal, June 2012

Calder, S.; Garlea, V. O.; McMorrow, D. F.
Physical Review Letters, Vol. 108, Issue 25
DOI: 10.1103/PhysRevLett.108.257209

Antiferromagnetic Slater Insulator Phase of Na2IrO3
journal, June 2014

Kim, Hyun-Jung; Lee, Jun-Ho; Cho, Jun-Hyung
Scientific Reports, Vol. 4, Issue 1
DOI: 10.1038/srep05253

Dynamical mean-field theory within the full-potential methods: Electronic structure of ${CeIrIn}_{5}$ , ${CeCoIn}_{5}$ , and ${CeRhIn}_{5}$
journal, May 2010

Haule, Kristjan; Yee, Chuck-Hou; Kim, Kyoo
Physical Review B, Vol. 81, Issue 19
DOI: 10.1103/PhysRevB.81.195107

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 78, Issue 7
DOI: 10.1103/PhysRevLett.78.1396

Continuous-Time Solver for Quantum Impurity Models
journal, August 2006

Werner, Philipp; Comanac, Armin; de’ Medici, Luca
Physical Review Letters, Vol. 97, Issue 7
DOI: 10.1103/PhysRevLett.97.076405

Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base
journal, April 2007

Haule, Kristjan
Physical Review B, Vol. 75, Issue 15
DOI: 10.1103/PhysRevB.75.155113

Self-consistent $G W$ determination of the interaction strength: Application to the iron arsenide superconductors
journal, July 2010

Kutepov, A.; Haule, K.; Savrasov, S. Y.
Physical Review B, Vol. 82, Issue 4
DOI: 10.1103/PhysRevB.82.045105

Effective $J = 1 / 2$ Insulating State in Ruddlesden-Popper Iridates: An $LDA + DMFT$ Study
journal, December 2013

Zhang, Hongbin; Haule, Kristjan; Vanderbilt, David
Physical Review Letters, Vol. 111, Issue 24
DOI: 10.1103/PhysRevLett.111.246402

Ab initio molecular dynamics for open-shell transition metals
journal, November 1993

Kresse, G.; Hafner, J.
Physical Review B, Vol. 48, Issue 17
DOI: 10.1103/PhysRevB.48.13115

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

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980

Ceperley, D. M.; Alder, B. J.
Physical Review Letters, Vol. 45, Issue 7, p. 566-569
DOI: 10.1103/PhysRevLett.45.566

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

Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
The Journal of Chemical Physics, Vol. 118, Issue 18
DOI: 10.1063/1.1564060

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
The Journal of Chemical Physics, Vol. 125, Issue 22
DOI: 10.1063/1.2404663

Tern�re Oxide der �bergangsmetalle. IV. Erdalkaliiridium(IV)-oxide: Kristallstruktur von CalrO3
journal, March 1965

Rodi, Fritz; Babel, Dietrich
Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 336, Issue 1-2
DOI: 10.1002/zaac.19653360104

The crystal structure of CaIrO3 post-perovskite revisited
journal, January 2009

Hirai, Shigeto; Welch, Mark D.; Aguado, Fernando
Zeitschrift für Kristallographie, Vol. 224, Issue 7
DOI: 10.1524/zkri.2009.1138

First-principles theory of dilute magnetic semiconductors
journal, May 2010

Sato, K.; Bergqvist, L.; Kudrnovský, J.
Reviews of Modern Physics, Vol. 82, Issue 2
DOI: 10.1103/RevModPhys.82.1633

Theory of the Role of Covalence in the Perovskite-Type Manganites $[La, M (II)] Mn O_{3}$
journal, October 1955

Goodenough, John B.
Physical Review, Vol. 100, Issue 2
DOI: 10.1103/PhysRev.100.564

Superexchange interaction and symmetry properties of electron orbitals
journal, July 1959

Kanamori, Junjiro
Journal of Physics and Chemistry of Solids, Vol. 10, Issue 2-3
DOI: 10.1016/0022-3697(59)90061-7

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
journal, April 2008

Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao
Physical Review Letters, Vol. 100, Issue 14
DOI: 10.1103/PhysRevLett.100.146401

Insights into Current Limitations of Density Functional Theory
journal, August 2008

Cohen, A. J.; Mori-Sanchez, P.; Yang, W.
Science, Vol. 321, Issue 5890
DOI: 10.1126/science.1158722

Electronic structure calculations with dynamical mean-field theory
journal, August 2006

Kotliar, G.; Savrasov, S. Y.; Haule, K.
Reviews of Modern Physics, Vol. 78, Issue 3
DOI: 10.1103/RevModPhys.78.865

Transport and thermal properties of weakly ferromagnetic Sr ₂ IrO ₄
journal, August 2006

Kini, N. S.; Strydom, A. M.; Jeevan, H. S.
Journal of Physics: Condensed Matter, Vol. 18, Issue 35
DOI: 10.1088/0953-8984/18/35/008

Works referencing / citing this record:

Compensation temperatures and exchange bias in ${La}_{1.5} {Ca}_{0.5} {CoIrO}_{6}$
journal, May 2016

Coutrim, L. T.; Bittar, E. M.; Stavale, F.
Physical Review B, Vol. 93, Issue 17
DOI: 10.1103/physrevb.93.174406

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

Kaushal, Nitin; Nocera, Alberto; Alvarez, Gonzalo
Physical Review B, Vol. 99, Issue 15
DOI: 10.1103/physrevb.99.155115

Models and Materials for Generalized Kitaev Magnetism
text, January 2017

Winter, Stephen M.; Tsirlin, Alexander A.; Daghofer, Maria
arXiv
DOI: 10.48550/arxiv.1706.06113

Similar Records in DOE PAGES and OSTI.GOV collections:

Slater insulator in iridate perovskites with strong spin-orbit coupling

Journal Article Cui, Q. ; Cheng, J. -G. ; Fan, W. ; ... - Physical Review Letters

The perovskite SrIrO₃ is an exotic narrow-band metal owing to a confluence of the strengths of the spin-orbit coupling (SOC) and the electron-electron correlations. It has been proposed that topological and magnetic insulating phases can be achieved by tuning the SOC, Hubbard interactions, and/or lattice symmetry. Here, we report that the substitution of nonmagnetic, isovalent Sn⁴⁺ for Ir⁴⁺ in the SrIr_1–xSn_xO₃ perovskites synthesized under high pressure leads to a metal-insulator transition to an antiferromagnetic (AF) phase at T_N ≥ 225 K. The continuous change of the cell volume as detected by x-ray diffraction and the λ-shape transition of the specificmore »« less
Cited by 33
https://doi.org/10.1103/PhysRevLett.117.176603

Full Text Available
Slater Insulator in Iridate Perovskites with Strong Spin-Orbit Coupling

Journal Article Cui, Q. ; Cheng, J. -G. ; Fan, W. ; ... - Physical Review Letters

The perovskite (Pv) SrIrO₃ is an exotic narrow-band metal owing to a confluence of the strengths of the spin-orbit coupling (SOC) and the electron-electron correlations. It has been proposed that topological and magnetic insulating phases can be achieved by tuning the SOC, Hubbard interactions, and/or lattice symmetry. Here, we report that the substitution of nonmagnetic, isovalent Sn⁴⁺ for Ir⁴⁺ in the SrIr_1-xSn_xO₃ perovskites synthesized under high pressure leads to a metal-insulator transition to an antiferromagnetic phase at TN ≥ 225 K. The continuous change of the cell volume as detected by X-ray diffraction and the l-shape transition of the specificmore »« less
https://doi.org/10.1103/PhysRevLett.117.176603
Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW

Journal Article Leppert, Linn ; Rangel, Tonatiuh ; Neaton, Jeffrey B. - Physical Review Materials

Hmore »« less
https://doi.org/10.1103/physrevmaterials.3.103803

Full Text Available
Relationship between A-site cation and magnetic structure in 3d–5d–4f double perovskite iridates Ln₂NiIrO₆ (Ln = La, Pr, Nd)

Journal Article Ferreira, Tim ; Calder, Stuart ; Parker, David S. ; ... - Physical Review Materials

We report a comprehensive investigation of Ln₂NiIrO₆ (Ln=La, Pr, Nd) using thermodynamic and transport properties, neutron powder diffraction, resonant inelastic x-ray scattering, and density-functional theory (DFT) calculations to investigate the role of A-site cations on the magnetic interactions in this family of hybrid 3d–5d–4f compositions. Magnetic structure determination using neutron diffraction reveals antiferromagnetism for La₂NiIrO₆, a collinear ferrimagnetic Ni and Ir state that is driven to long-range antiferromagnetism upon the onset of Nd ordering in Nd₂NiIrO₆, and a noncollinear ferrimagnetic Ni and Ir sublattice interpenetrated by a ferromagnetic Pr lattice for Pr₂NiIrO₆. For Pr₂NiIrO₆, heat-capacity results reveal the presence ofmore »« less
https://doi.org/10.1103/physrevmaterials.5.064408

Full Text Available
Magnetic, electrical, and optical properties of electron-doped Ca{sub 1-x}La{sub x}MnO{sub 3-{delta}}(x {<=} 0.12) single crystals

Journal Article Loshkareva, N. N., E-mail: loshkareva@imp.uran.ru ; Korolev, A V ; Solin, N I ; ... - Journal of Experimental and Theoretical Physics

The magnetic, electrical, and optical properties of Ca{sub 1-x}La{sub x}MnO{sub 3-{delta}}(x {<=} 0.12) manganite single crystals have been studied. The state with a spatially inhomogeneous electron distribution has been found. Interrelations between the electric and magnetic subsystems are analyzed. The obtained magnetic data show evidence for the formation of a G-type antiferromagnetic (G-AFM) phase with a spin-canted structure in the crystal with x = 0.05, for which the Curie and Neel temperatures are T{sub C} T{sub N}(G) = 115 K. On cooling from the paramagnetic state, the crystals with x 0.10 and 0.12 exhibit transitions from the paramagnetic to amore »« less
https://doi.org/10.1134/S1063776106020051

Similar Records

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

Abstract

Citation Formats

Metal-Insulator Transitions book, January 1990

Metal-insulator transitions journal, October 1998

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

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

Temperature dependence of the electronic structure of the J eff = 1 2 Mott insulator Sr 2 IrO 4 studied by optical spectroscopy 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 journal, February 2012

Atomically resolved spectroscopic study of Sr2IrO4: Experiment and theory journal, October 2013

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

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

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

Metal-insulator transition in Ca 1 − x Na x Ir O 3 with post-perovskite structure journal, December 2006

Resonant X-ray Diffraction Study of the Strongly Spin-Orbit-Coupled Mott Insulator CaIrO 3 journal, May 2013

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

First-principles study of the electronic structure and magnetism of CaIrO 3 journal, January 2012

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

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

Magnetically Driven Metal-Insulator Transition in NaOsO 3 journal, June 2012

Antiferromagnetic Slater Insulator Phase of Na2IrO3 journal, June 2014

Dynamical mean-field theory within the full-potential methods: Electronic structure of CeIrIn 5 , CeCoIn 5 , and CeRhIn 5 journal, May 2010

Generalized Gradient Approximation Made Simple journal, October 1996

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal, February 1997

Continuous-Time Solver for Quantum Impurity Models journal, August 2006

Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base journal, April 2007

Self-consistent G W determination of the interaction strength: Application to the iron arsenide superconductors journal, July 2010

Effective J = 1 / 2 Insulating State in Ruddlesden-Popper Iridates: An LDA + DMFT Study journal, December 2013

Ab initio molecular dynamics for open-shell transition metals journal, November 1993

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

Ground State of the Electron Gas by a Stochastic Method journal, August 1980

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

Influence of the exchange screening parameter on the performance of screened hybrid functionals journal, December 2006

Tern�re Oxide der �bergangsmetalle. IV. Erdalkaliiridium(IV)-oxide: Kristallstruktur von CalrO3 journal, March 1965

The crystal structure of CaIrO3 post-perovskite revisited journal, January 2009

First-principles theory of dilute magnetic semiconductors journal, May 2010

Theory of the Role of Covalence in the Perovskite-Type Manganites [ La , M ( II ) ] Mn O 3 journal, October 1955

Superexchange interaction and symmetry properties of electron orbitals journal, July 1959

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction journal, April 2008

Insights into Current Limitations of Density Functional Theory journal, August 2008

Electronic structure calculations with dynamical mean-field theory journal, August 2006

Transport and thermal properties of weakly ferromagnetic Sr 2 IrO 4 journal, August 2006

Compensation temperatures and exchange bias in La 1.5 Ca 0.5 CoIrO 6 journal, May 2016

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

Models and Materials for Generalized Kitaev Magnetism text, January 2017

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

Metal-Insulator Transitions
book, January 1990

Metal-insulator transitions
journal, October 1998

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

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

Ab initio Studies on the Interplay between Spin-Orbit Interaction and Coulomb Correlation in ${Sr}_{2} {IrO}_{4}$ and ${Ba}_{2} {IrO}_{4}$
journal, February 2012

Atomically resolved spectroscopic study of Sr2IrO4: Experiment and theory
journal, October 2013

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

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

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

Metal-insulator transition in ${Ca}_{1 - x} {Na}_{x} Ir O_{3}$ with post-perovskite structure
journal, December 2006

Resonant X-ray Diffraction Study of the Strongly Spin-Orbit-Coupled Mott Insulator ${CaIrO}_{3}$
journal, May 2013

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

First-principles study of the electronic structure and magnetism of CaIrO $_{3}$
journal, January 2012

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

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

Magnetically Driven Metal-Insulator Transition in ${NaOsO}_{3}$
journal, June 2012

Antiferromagnetic Slater Insulator Phase of Na2IrO3
journal, June 2014

Dynamical mean-field theory within the full-potential methods: Electronic structure of ${CeIrIn}_{5}$ , ${CeCoIn}_{5}$ , and ${CeRhIn}_{5}$
journal, May 2010

Generalized Gradient Approximation Made Simple
journal, October 1996

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

Continuous-Time Solver for Quantum Impurity Models
journal, August 2006

Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base
journal, April 2007

Self-consistent $G W$ determination of the interaction strength: Application to the iron arsenide superconductors
journal, July 2010

Effective $J = 1 / 2$ Insulating State in Ruddlesden-Popper Iridates: An $LDA + DMFT$ Study
journal, December 2013

Ab initio molecular dynamics for open-shell transition metals
journal, November 1993

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

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980

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

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

Tern�re Oxide der �bergangsmetalle. IV. Erdalkaliiridium(IV)-oxide: Kristallstruktur von CalrO3
journal, March 1965

The crystal structure of CaIrO3 post-perovskite revisited
journal, January 2009

First-principles theory of dilute magnetic semiconductors
journal, May 2010

Theory of the Role of Covalence in the Perovskite-Type Manganites $[La, M (II)] Mn O_{3}$
journal, October 1955

Superexchange interaction and symmetry properties of electron orbitals
journal, July 1959

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
journal, April 2008

Insights into Current Limitations of Density Functional Theory
journal, August 2008

Electronic structure calculations with dynamical mean-field theory
journal, August 2006

Transport and thermal properties of weakly ferromagnetic Sr ₂ IrO ₄
journal, August 2006

Compensation temperatures and exchange bias in ${La}_{1.5} {Ca}_{0.5} {CoIrO}_{6}$
journal, May 2016

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

Models and Materials for Generalized Kitaev Magnetism
text, January 2017