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Kitaev interactions between j = 1 2 moments in honeycomb Na2IrO3 are large and ferromagnetic: insights from ab initio quantum chemistry calculations

New journal of physics, 2014-01, Vol.16 (1), p.013056

2014

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Breakdown of Magnetic Order in the Pressurized Kitaev Iridate β−Li2IrO3

Physical review letters, 2018-06, Vol.120 (23), p.237202

2018

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Crystal-field splitting and correlation effect on the electronic structure of A2IrO3

Physical review letters, 2013-02, Vol.110 (7), p.076402-076402

2013

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Spin-orbital separation in the quasi-one-dimensional Mott insulator Sr2CuO3

Nature (London), 2012-05, Vol.485 (7396), p.82-85

2012

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Longer-range lattice anisotropy strongly competing with spin-orbit interactions in pyrochlore iridates

Physical review. B, Condensed matter and materials physics, 2014-03, Vol.89 (11), Article 115111

2014

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Pressure-induced dimerization and valence bond crystal formation in the Kitaev-Heisenberg magnet α−RuCl3

Physical review. B, 2018-06, Vol.97 (24)

2018

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Tuning magnetic coupling in Sr2IrO4 thin films with epitaxial strain

Physical review letters, 2014-04, Vol.112 (14), p.147201-147201

2014

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Testing the validity of the strong spin-orbit-coupling limit for octahedrally coordinated iridate compounds in a model system Sr3CuIrO6

Physical review letters, 2012-10, Vol.109 (15), p.157401-157401

2012

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Comment on 'Oxygen vacancy-induced magnetic moment in edge-sharing CuO2 chains of Li2CuO2'

New journal of physics, 2018-05, Vol.20 (5), p.058001

2018

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Correlated electrons in Fe-As compounds: a quantum chemical perspective

Physical review letters, 2009-04, Vol.102 (13), p.136405-136405, Article 136405

2009

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Quasiparticle bands in cuprates by quantum-chemical methods: towards an ab initio description of strong electron correlations

Physical review letters, 2007-12, Vol.99 (25), p.256404-256404, Article 256404

2007

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Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods

New journal of physics, 2009-02, Vol.11 (2), p.023023

2009

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Magnetic properties and signatures of moment ordering in the triangular lattice antiferromagnet KCeO2

Physical review. B, 2021-09, Vol.104 (9), p.1

2021

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Observation of heavy spin-orbit excitons propagating in a nonmagnetic background: The case of (Ba,Sr)2YIrO6

Physical review. B, 2018-02, Vol.97 (6)

2018

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Ferromagnetic ordering of linearly coordinated Co ions in LiSr2[CoN2]

Physical review. B, 2019-03, Vol.99 (9), p.094422

2019

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Correlation-induced corrections to the band structure of boron nitride:A wave-function-based approach

The Journal of chemical physics, 2009-07, Vol.131 (4), p.044119-044119-20

2009

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Yb 3 + f − f excitations in NaYbSe 2 : Benchmarking embedded-cluster quantum chemical schemes for 4 f insulators

Physical review. B, 2022-06, Vol.105 (23), Article 235117

2022

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Mobile Zhang-Rice singlets : Electron correlations and bond-length fluctuations in copper oxides

Physical review. B, Condensed matter and materials physics, 2005-10, Vol.72 (14), p.144510.1-144510.7, Article 144510

2005

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Magnetic interactions in calcium and sodium ladder vanadates

The Journal of chemical physics, 2004-01, Vol.120 (2), p.961-967

2004

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Crystal-field effects competing with spin-orbit interactions in NaCeO 2

Physical review. B, 2022-03, Vol.105 (11), Article 115136

2022

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Near degeneracy and pseudo Jahn-Teller effects in mixed-valence ladders : The phase transition in NaV2O5

Physical review. B, Condensed matter and materials physics, 2005-11, Vol.72 (19), p.195117.1-195117.5

2005

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Doping Dependence of Collective Spin and Orbital Excitations in the Spin-1 Quantum Antiferromagnet La2-xSrxNiO4 Observed by X Rays

Physical review letters, 2017-04, Vol.118 (15)

2017

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V 4 tetrahedral units in AV 4 X 8 lacunar spinels: Near degeneracy, charge fluctuations, and configurational mixing within a valence space of up to 21 d orbitals

Physical review research, 2020-04, Vol.2 (2), Article 022017

2020

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Theoretical characterization of the ground and optically excited states of alpha'-NaV2O5

Physical review letters, 2002-08, Vol.89 (7), p.076407-076407

2002

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Erratum: Energy scales in 4 f 1 delafossite magnets: Crystal-field splittings larger than the strength of spin-orbit coupling in KCeO 2 [Phys. Rev. Materials 4 , 124001 (2020)]

Physical review materials, 2022-02, Vol.6 (2), Article 029901

2022

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Kitaev interactions between j = 1 2 moments in honeycomb Na2IrO3 are large and ferromagnetic: insights from ab initio quantum chemistry calculations

Breakdown of Magnetic Order in the Pressurized Kitaev Iridate β−Li2IrO3

Crystal-field splitting and correlation effect on the electronic structure of A2IrO3

Spin-orbital separation in the quasi-one-dimensional Mott insulator Sr2CuO3

Longer-range lattice anisotropy strongly competing with spin-orbit interactions in pyrochlore iridates

Pressure-induced dimerization and valence bond crystal formation in the Kitaev-Heisenberg magnet α−RuCl3

Tuning magnetic coupling in Sr2IrO4 thin films with epitaxial strain

Testing the validity of the strong spin-orbit-coupling limit for octahedrally coordinated iridate compounds in a model system Sr3CuIrO6

Comment on 'Oxygen vacancy-induced magnetic moment in edge-sharing CuO2 chains of Li2CuO2'

Correlated electrons in Fe-As compounds: a quantum chemical perspective

Quasiparticle bands in cuprates by quantum-chemical methods: towards an ab initio description of strong electron correlations

Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods

Magnetic properties and signatures of moment ordering in the triangular lattice antiferromagnet KCeO2

Observation of heavy spin-orbit excitons propagating in a nonmagnetic background: The case of (Ba,Sr)2YIrO6

Ferromagnetic ordering of linearly coordinated Co ions in LiSr2[CoN2]

Correlation-induced corrections to the band structure of boron nitride:A wave-function-based approach

Yb 3 + f − f excitations in NaYbSe 2 : Benchmarking embedded-cluster quantum chemical schemes for 4 f insulators

Mobile Zhang-Rice singlets : Electron correlations and bond-length fluctuations in copper oxides

Magnetic interactions in calcium and sodium ladder vanadates

Crystal-field effects competing with spin-orbit interactions in NaCeO 2

Near degeneracy and pseudo Jahn-Teller effects in mixed-valence ladders : The phase transition in NaV2O5

Doping Dependence of Collective Spin and Orbital Excitations in the Spin-1 Quantum Antiferromagnet La2-xSrxNiO4 Observed by X Rays

V 4 tetrahedral units in AV 4 X 8 lacunar spinels: Near degeneracy, charge fluctuations, and configurational mixing within a valence space of up to 21 d orbitals

Theoretical characterization of the ground and optically excited states of alpha'-NaV2O5

Erratum: Energy scales in 4 f 1 delafossite magnets: Crystal-field splittings larger than the strength of spin-orbit coupling in KCeO 2 [Phys. Rev. Materials 4 , 124001 (2020)]

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