Magnetic moment suppression in Ba<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>CoRu<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>9</mml:mn></mml:msub></mml:math>: Hybridization effect

Streltsov, S. V.

doi:10.1103/physrevb.88.024429

Cited by 21 publications

(15 citation statements)

References 26 publications

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“…While electronic correlations are expected to be gradually suppressed going from 3d to 4d and 5d metals (since orbitals have a greater radial extent and become less localized for higher principal quantum numbers [24]), they generally may remain important. The investigations of different dimerized and trimerized Ru oxides show that some of them (e.g., Ba 4 Ru 3 O 10 [25] or Ba 3 CoRu 2 O 9 [26]) can be described within conventional band theory, while others (e.g., La 4 Ru 2 O 10 [27]) have to be considered systems with localized electrons. Therefore, in the present paper we used the cluster extension of the LDA+DMFT approach, which allows us not only to incorporate correlation effects but also to take into account the formation of bonding and antibonding states in dimerized Li 2 RuO 3 in an appropriate way.…”

Section: Resultsmentioning

confidence: 99%

Electronic structure ofLi2RuO3studied by LDA and LDA+DMFT calculations and soft x-ray spectroscopy

et al. 2015

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The electronic structure of Li 2 RuO 3 was investigated using x-ray emission and absorption spectroscopy and by theoretical calculations employing two approaches: the local density approximation (LDA) and a combination of LDA with the cluster extension of dynamical mean-field theory (LDA+DMFT). The evolution of the spectral properties with the strength of electronic correlations is analyzed. We show that for moderate values of on-site Coulomb repulsion U and intra-atomic Hund's rule exchange J H , Li 2 RuO 3 is in an orbital-selective strongly correlated state in the sense that a part of the t 2g manifold (i.e., xz/yz) behaves as local atomic orbitals susceptible to Hubbard correlations, while the remaining (xy) orbitals must be described as bond-centered molecular orbitals. Both theoretical approaches succeed in explaining the x-ray data, and a comparison of the theoretical and experimental spectra provides a reasonable estimate of the possible correlation strength (U ) and Hund's coupling (J H ) in Li 2 RuO 3 .

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Section: Resultsmentioning

confidence: 99%

Electronic structure ofLi2RuO3studied by LDA and LDA+DMFT calculations and soft x-ray spectroscopy

et al. 2015

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“…those of Mn 2+ , Mn 3+ . [17,49,50] Yet another option, which can be proposed, is the substitution of the oxygen by the another ligand, e.g. sulfur.…”

Section: Discussionmentioning

confidence: 99%

Nature of the ferromagnetic ground state in the Mn4molecular magnet

et al. 2014

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Using ab initio band structure and model calculations we studied magnetic properties of one of the Mn4 molecular magnets (Mn4(hmp)6), where two types of the Mn ions exist: Mn 3+ and Mn 2+ . The direct calculation of the exchange constants in the GGA+U approximation shows that in contrast to a common belief the strongest exchange coupling is not between two Mn 3+ ions (J bb ), but along two out of four exchange paths connecting Mn 3+ and Mn 2+ ions (J wb ). Within the perturbation theory we performed the microscopic analysis of different contributions to the exchange constants, which allows us to establish the mechanism for the largest ferromagnetic exchange. In the presence of the charge order the lowest in energy virtual excitations, contributing to the superexchange, will be not those across the Hubbard gap ∼ U , but will be those between the Mn 3+ and Mn 4+ ions, which cost much smaller energy V (≪ U ). Together with strong Hund's rule coupling and specific orbital order this leads to large ferromagnetic exchange interaction for two out of four Mn 2+ -Mn 3+pairs.

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“…Darret et al 21 first analyzed the susceptibility of Ba 3 MR 2 O 9 (M = Ca, Mg, Cd) assuming independent spin dimers, and evaluated the intra-dimer interaction J intra to be around 200 K. Later Senn et al evaluated J intra to be 240 K for Ba 3 CaRu 2 O 9 . 22 In an LDA+U calculation for Ba 3 CoRu 2 O 9 , Streltsov 24 theoretically evaluated J intra to be 150 K. Thus we can conclude that magnetic phase transition is not detected at temperatures 5000 times lower than the interaction energy scale in Ba 3 ZnRu 2 O 9 . Figure 3 shows the resistivity and specific heat of Ba 3 ZnRu 2 O 9 .…”

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“…First of all, we emphasize that the interdimer interaction competes with the intra-dimer interaction (J intra =150-240 K) in this family, if the number of the nearest neighbor dimers (z = 6) is taken into account. According to the LDA+U calculation, 24 the interaction J inter along the Ru-O-O-Ru network between the neighboring dimers is evaluated to be 30-40 K, and we arrive at the particular condition zJ inter ∼ J intra . We further note that the interaction between Co and Ru is evaluated to be less than 8 K, being much smaller than J inter .…”

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Absence of Magnetic Long Range Order in Ba₃ZnRu₂O₉: A Spin-Liquid Candidate in the S = 3/2 Dimer Lattice

et al. 2017

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We have discovered a novel candidate for a spin liquid state in a ruthenium oxide composed of dimers of S = 3/2 spins of Ru 5+ , Ba 3 ZnRu 2 O 9 . This compound lacks a long range order down to 37 mK, which is a temperature 5000-times lower than the magnetic interaction scale of around 200 K. Partial substitution for Zn can continuously vary the magnetic ground state from an antiferromagnetic order to a spin-gapped state through the liquid state. This indicates that the spin-liquid state emerges from a delicate balance of inter-and intra-dimer interactions, and the spin state of the dimer plays a vital role. This unique feature should realize a new type of quantum magnetism.Since Anderson proposed the idea of a quantum spin liquid as a possible ground state for a spin-half (S = 1/2) antiferromagnetic triangular lattice 1 with a suppressed longrange magnetic ordering due to geometrical frustration and quantum fluctuations of interacting spins, researchers have sought this state of quantum matter. 2 A quantum spin liquid should possess a ground state consisting of highly entangled singlet-spin pairs and exotic excited states called spinons. 3,4 Although several candidates have been reported experimentally, none has been confirmed. Organic candidates consist of ill-defined localized magnetic moments where the magnetic exchange interaction is comparable to the charge gap. [5][6][7] On the other hand, inorganic candidates suffer from unwanted disorder/impurity/nonstoichiometry. Na 4 Ir 3 O 8 8 shows a spin-glass-like transition near 6-7 K, 9, 10 whereas ZnCu 3 (OH) 6 Cl 2 11 and Ba 3 CuSb 2 O 9 12 include a considerable intermixture of cations. BaCu 3 V 2 O 8 (OH) 2 13 and 6H-B Ba 3 NiSb 2 O 9 14 have a substantial low-temperature Curie tail due to unwanted impurities. In the case of BaCu 3 V 2 O 8 (OH) 2 , an inhomogeneous magnetic order has been detected through NMR measurements around 9 K, below which the unwanted Curie tail grows rapidly. 15,16 We have discovered the absense of magnetic long range order in a hexagonal lattice of Ru 5+ dimers in Ba 3 ZnRu 2 O 9 down to 37 mK, where neither Curie tail nor glassy behavior is detected. The magnetic specific heat shows no anomaly below 80 K, and is found to be linear in temperature below around 5 K. These thermodynamic measurements suggest a spin-liquid like ground state in this oxide. The Ru 5+ ion acts as a well-localized S = 3/2 spin, and the spin liquid is totally unprecedented in such a large spin.

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Magnetic moment suppression in Ba3CoRu2O9: Hybridization effect

Cited by 21 publications

References 26 publications

Electronic structure ofLi2RuO3studied by LDA and LDA+DMFT calculations and soft x-ray spectroscopy

Electronic structure ofLi2RuO3studied by LDA and LDA+DMFT calculations and soft x-ray spectroscopy

Nature of the ferromagnetic ground state in the Mn4molecular magnet

Absence of Magnetic Long Range Order in Ba₃ZnRu₂O₉: A Spin-Liquid Candidate in the S = 3/2 Dimer Lattice

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Magnetic moment suppression in Ba3CoRu2O9: Hybridization effect

Cited by 21 publications

References 26 publications

Electronic structure ofLi2RuO3studied by LDA and LDA+DMFT calculations and soft x-ray spectroscopy

Electronic structure ofLi2RuO3studied by LDA and LDA+DMFT calculations and soft x-ray spectroscopy

Nature of the ferromagnetic ground state in the Mn4molecular magnet

Absence of Magnetic Long Range Order in Ba3ZnRu2O9: A Spin-Liquid Candidate in the S = 3/2 Dimer Lattice

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Absence of Magnetic Long Range Order in Ba₃ZnRu₂O₉: A Spin-Liquid Candidate in the S = 3/2 Dimer Lattice