Comparative studies of magnetic properties in osmates with the double perovskite structure

Wang, Cuihong; Xu, Yuanhui; Hao, Weiyi; Wang, Runxue; Sun, Keju; Hao, Xianfeng

doi:10.1103/physrevb.99.035126

Cited by 7 publications

(8 citation statements)

References 43 publications

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“…A particularly interesting case is that of 5d 1 double perovskites characterized by an effective total angular momentum J ef f = 3/2, an example of which is Ba 2 NaOsO 6 (BNOO). BNOO is Dirac-Mott insulator [8,11] with strong SOC and electronic correlation effects [12][13][14]. Magnetization measurements indicate that below 6.8 K BNOO exhibits weak ferromagnetic interactions and a small ordered spin moment of 0.2 µ B [15][16][17][18].…”

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confidence: 99%

Interplay between multipolar spin interactions, Jahn-Teller effect, and electronic correlation in a Jeff=32 insulator

et al. 2021

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In this work we study the complex entanglement between spin interactions, electron correlation and Janh-Teller structural instabilities in the 5d 1 J ef f = 3 2 spin-orbit coupled double perovskite Ba2NaOsO6 using first principles approaches. By combining non-collinear magnetic calculations with multipolar pseudospin Hamiltonian analysis and many-body techniques we elucidate the origin of the observed quadrupolar canted antifferomagnetic. We show that the non-collinear magnetic order originates from Jahn-Teller distortions due to the cooperation of Heisenberg exchange, quadrupolar spin-spin terms and both dipolar and multipolar Dzyaloshinskii-Moriya interactions. We find a strong competition between ferromagnetic and antiferromagnetic canted and collinear quadrupolar magnetic phases: the transition from one magnetic order to another can be controlled by the strength of the electronic correlation (U ) and by the degree of Jahn-Teller distortions.

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confidence: 99%

Interplay between multipolar spin interactions, Jahn-Teller effect, and electronic correlation in a Jeff=32 insulator

et al. 2021

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“…For an independent assessment of the accuracy, we consider the cubic Ba 2 LaReO 6 and perform DFT + U + SOC calculations for the commonly observed AFM configuration in experiment 34 as well as the ferromagnetic configuration. The energy of the antiferromagnetic configuration is lower by −151.7 meV/f.u., indicating that and are exchanges that are sizable (110 K assuming S = 1) and antiferromagnetic, which is in line with large (−154 meV, see Fig.…”

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confidence: 99%

“…We note that in the absence of magnetic moments on B atoms, B 0 moments (localized on Re) form a face-centered cubic lattice, which is geometrically frustrated. 34 For comparison, we perform a similar DFT + U + SOC calculation for the monoclinic Ba 2 LaRuO 6 . Since the low symmetry generates several independent terms, more supercells with different magnetic congurations (ferromagnetic and six antiferromagnetic) are needed.…”

Section: Identication and Validation Of Prospective Frustrated Magnetsmentioning

confidence: 99%

Machine learning facilitated by microscopic features for discovery of novel magnetic double perovskites

Guo,

Morrow,

van den Brink

et al. 2024

J. Mater. Chem. A

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“…For an itinerant magnet, one cannot precisely evaluate interatomic exchange interactions and T N by mapping on the energy differences among different magnetic orderings, as did in the local system. , Nevertheless, the differences could proffer some clues on the magnitude of magnetic couplings. Obviously, the differences in CdIrO 3 are slightly larger than that in ZnIrO 3 , and substantially bigger than that in MgIrO 3 , in nice agreement with the sequence of magnetic transition temperatures in this series of compounds (CdIrO 3 ∼90.9 K > ZnIrO 3 ∼46.6 K > MgIrO 3 ∼31.8 K). , …”

Section: Resultsmentioning

confidence: 99%

Electronic and Magnetic Properties of Spin–Orbit-Entangled Honeycomb Lattice Iridates MIrO₃ (M = Cd, Zn, and Mg)

et al. 2022

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By means of density functional theory calculations with the inclusion of spin–orbit coupling, we present a comprehensive investigation of the structural, electronic, and magnetic properties of the novel series of ilmenite-type honeycomb lattice iridates MIrO3 (M = Cd, Zn, and Mg), the potential candidates for realizing the quantum spin liquid. Our findings are as follows: (i) the structural relaxations could not properly capture the abnormal thin two-dimensional honeycomb IrO6 layers in CdIrO3, making the experimentally proposed crystal structure questionable. Furthermore, the calculations within the experimental structure could not correctly determine the magnetic ground state; however, the results within the optimized one rectify this scenario and provide a precise and reasonable description of its electronic and magnetic properties, which is in good agreement with the experimental observations and that of Zn and Mg analogues. In this regard, we hope that our report will inspire additional studies on this issue and eventually resolve the crystal structure of CdIrO3. (ii) We identified that the magnetic ground state of this series of iridates MIrO3 is the zigzag antiferromagnetic ordering, where ferromagnetic zigzag chains are coupling antiferromagnetically across the bridging bonds within a hexagon. (iii) Though it is widely assumed that all the iridates can be well described based on the spin–orbit-assisted J eff = 1/2 Mott insulating state model, detailed analysis of electronic band structures indicates that the formation of quasimolecular orbitals (QMOs) within a hexagon plays a non-negligible role in appropriately depicting the electronic and magnetic properties. Finally, (iv) we found that all the antiferromagnetic patterns are insulating with finite band gaps. Clarifying the effect of magnetic ordering on the electronic structures is important because it reminds us of potential erroneous identification/prediction of the ground state. The results suggest that precisely determining the magnetic ground state and adopting it in the simulations are imperative for faithfully rendering the electronic properties of a compound. Our results underline the importance of structural factor, spin–orbit coupling, correlation correction, the formation of the QMOs within the hexagon, as well as magnetic ordering in elucidating the electronic structure of a series of ilmenite-type honeycomb lattice iridates MIrO3.

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Comparative studies of magnetic properties in osmates with the double perovskite structure

Cited by 7 publications

References 43 publications

Interplay between multipolar spin interactions, Jahn-Teller effect, and electronic correlation in a Jeff=32 insulator

Interplay between multipolar spin interactions, Jahn-Teller effect, and electronic correlation in a Jeff=32 insulator

Machine learning facilitated by microscopic features for discovery of novel magnetic double perovskites

Electronic and Magnetic Properties of Spin–Orbit-Entangled Honeycomb Lattice Iridates MIrO₃ (M = Cd, Zn, and Mg)

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Comparative studies of magnetic properties in osmates with the double perovskite structure

Cited by 7 publications

References 43 publications

Interplay between multipolar spin interactions, Jahn-Teller effect, and electronic correlation in a Jeff=32 insulator

Interplay between multipolar spin interactions, Jahn-Teller effect, and electronic correlation in a Jeff=32 insulator

Machine learning facilitated by microscopic features for discovery of novel magnetic double perovskites

Electronic and Magnetic Properties of Spin–Orbit-Entangled Honeycomb Lattice Iridates MIrO3 (M = Cd, Zn, and Mg)

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Electronic and Magnetic Properties of Spin–Orbit-Entangled Honeycomb Lattice Iridates MIrO₃ (M = Cd, Zn, and Mg)