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Derakhshan, Shahab; Cuthbert, Heather L.; Greedan, John E.; Rahaman, Badiur; Saha‐Dasgupta, Tanusri

doi:10.1103/physrevb.76.104403

Cited by 52 publications

(62 citation statements)

References 10 publications

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“…In addition, the dimers interact by an interdimer coupling J 2 and the system can be regarded as a quasi-1D chain of dimers interacting through J 2 . The sign of the interdimer coupling J 1 is of fundamental importance to understand the spin dynamics in the system [58], but there has been some controversy regarding the sign of J 1 [58,59], as both antiferromagnetic and ferromagnetic values of J 1 are consistent with experimental data. In Ref.…”

Section: B Na 3 Cu 2 Sbosupporting

confidence: 67%

Assessing the performance of the random phase approximation for exchange and superexchange coupling constants in magnetic crystalline solids

Olsen

2017

Phys. Rev. B

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The random phase approximation (RPA) for total energies has previously been shown to provide a qualitatively correct description of static correlation in molecular systems, where density functional theory (DFT) with local functionals are bound to fail. This immediately poses the question of whether the RPA is also able to capture the correct physics of strongly correlated solids such as Mott insulators. Due to strong electron localization, magnetic interactions in such systems are dominated by superexchange, which in the simplest picture can be regarded as the analog of static correlation for molecules. In this paper, we investigate the performance of the RPA for evaluating both superexchange and direct exchange interactions in the magnetic solids NiO, MnO, Na 3 Cu 2 SbO 6 , Sr 2 CuO 3 , Sr 2 CuTeO 6 , and a monolayer of CrI 3 , which were chosen to represent a broad variety of magnetic interactions. It is found that the RPA can accurately correct the large errors introduced by Hartree-Fock, independent of the input orbitals used for the perturbative expansion. However, in most cases, accuracies similar to RPA can be obtained with DFT+U, which is significantly simpler from a computational point of view.

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Section: B Na 3 Cu 2 Sbosupporting

confidence: 67%

Assessing the performance of the random phase approximation for exchange and superexchange coupling constants in magnetic crystalline solids

Olsen

2017

Phys. Rev. B

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“…Similar studies on the spin gap phenomenon has also been carried out for Na 2 Cu 2 TeO 6 by Xu et al 3) Deakhshan et al 4) reported by their theoretical study that the AF-AF alternating chain model is appropriate for Na 3 Cu 2 SbO 6 . Contrary to their result, Koo and Whangbo 5) have reported that the AF-F alternating chain model is appropriate to the description of the magnetic properties of the system based on their band calculations.…”

Section: Introductionmentioning

confidence: 64%

Magnetic Excitations of Spin-Gap System Na₃Cu₂SbO₆ with Distorted Honeycomb Structure

et al. 2008

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Magnetic excitation spectra of quantum spins of Na 3 Cu 2 SbO 6 with the distorted honeycomb structure have been measured by neutron inelastic scattering. The intensity distribution and the dispersion curves of the excitations indicate that the spin system can be well understood by considering one-dimensional spin chains formed of Cu 2+ ions on a lattice of the alternation of the shorter-and longer-spacings along the b axis. The exchange interactions between the neighboring spins with the shorter-and longer-spacings correspond to ferromagnetic and antiferromagnetic ones, respectively. These findings are consistent with those we reported previously on the basis of macroscopic measurements. The observed gap ∆ G is 8.9 meV and the antiferromagnetic-and ferromagnetic-interactions have been found to be 13.9 and -12.5 meV, respectively. KEYWORDS: Na 3 Cu 2 SbO 6 , spin gap, distorted honeycomb structure, antiferromagnetic(AF)-ferromagnetic(F) alternating chains, neutron inelastic scattering *Corresponding author: e43247a@nucc.cc.nagoya-u.ac.jp IntroductionNa 3 Cu 2 SbO 6 has a honeycomb lattice of edgesharing CuO 6 octahedra, 1) but it is distorted due to the Cu 2+ Jahn-Teller effect. The valence of Cu atoms is +2 and the spin S is 1/2. For this quantum spins, the existence of the excitation gap (spin gap) was found by the study of macroscopic quantities.2) Figure 1 schematically shows the Cu 2+ skeleton lattice viewed from the direction perpendicular to the ab-plane. The ratio of the lattice parameter b to a is smaller than √3.We define the superexchange interactions between two Cu spins, J 1 , J 1 ' and J 2 as shown in Fig. 1, then, neglect J 1 ', considering the rather large Jahn-Teller distortion working on the Cu 2+ spins in the x 2 -y 2 orbit (with local coordinates), 2) and obtain the alternating chain model along the b axis with J 1 and J 2 . Actually, the antiferromagnetic(AF)-ferromagnetic(F) alternating chain model was found, as reported in ref. 2, to successfully describe the observed magnetic and thermal behaviors, where the gap energy ∆ G of ~90 K, and the F and AF exchange interactions J F and J AF of -209 K and 165 K were obtained, respectively, by us-

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“…The newly discovered families of layered honeycomb lattice compounds with general formula A + 2 M 2+ 2 Te 6+ O 6 (P2 type crystal structure) and A + 3 M 2+ 2 X 5+ O 6 (A = Li and Na; X = Bi and Sb; and M is a transition metal) (O3 type crystal structure) [16,[21][22][23][24][25][26][27][28] offer the possibility to study the role of signs and ratios of exchange interactions (J 2 /J 1 and J 3 /J 1 ), as well as of the spin value on the magnetic ground state and the magnetic properties. In these compounds, the honeycomb layers are formed by edge sharing MO 6 octahedra with TeO 6 or XO 6 at the center of the honeycomb lattice.…”

Section: Introductionmentioning

confidence: 99%

Zigzag antiferromagnetic ground state with anisotropic correlation lengths in the quasi-two-dimensional honeycomb lattice compoundNa2Co2TeO6
Bera
¹
,
Yusuf
²
,
Kumar
³

et al. 2017
Phys. Rev. B
102
14
87
3
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Electronic structures and low-dimensional magnetic properties of the ordered rocksalt oxidesNa3Cu2SbO6and
Shahab Derakhshan
¹
,
Heather L. Cuthbert
²
,
John E. Greedan
³

et al.

Cited by 52 publications

References 10 publications

Assessing the performance of the random phase approximation for exchange and superexchange coupling constants in magnetic crystalline solids

Assessing the performance of the random phase approximation for exchange and superexchange coupling constants in magnetic crystalline solids

Magnetic Excitations of Spin-Gap System Na₃Cu₂SbO₆ with Distorted Honeycomb Structure

Zigzag antiferromagnetic ground state with anisotropic correlation lengths in the quasi-two-dimensional honeycomb lattice compoundNa2Co2TeO6
Bera
¹
,
Yusuf
²
,
Kumar
³

et al. 2017
Phys. Rev. B
102
14
87
3
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Electronic structures and low-dimensional magnetic properties of the ordered rocksalt oxidesNa3Cu2SbO6andShahab Derakhshan1, Heather L. Cuthbert2, John E. Greedan3 et al.

Cited by 52 publications

References 10 publications

Assessing the performance of the random phase approximation for exchange and superexchange coupling constants in magnetic crystalline solids

Assessing the performance of the random phase approximation for exchange and superexchange coupling constants in magnetic crystalline solids

Magnetic Excitations of Spin-Gap System Na3Cu2SbO6 with Distorted Honeycomb Structure

Zigzag antiferromagnetic ground state with anisotropic correlation lengths in the quasi-two-dimensional honeycomb lattice compoundNa2Co2TeO6Bera1, Yusuf2, Kumar3 et al. 2017Phys. Rev. B10214873View full textAdd to dashboardCite

Contact Info

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About

Electronic structures and low-dimensional magnetic properties of the ordered rocksalt oxidesNa3Cu2SbO6and
Shahab Derakhshan
¹
,
Heather L. Cuthbert
²
,
John E. Greedan
³

et al.

Magnetic Excitations of Spin-Gap System Na₃Cu₂SbO₆ with Distorted Honeycomb Structure

Zigzag antiferromagnetic ground state with anisotropic correlation lengths in the quasi-two-dimensional honeycomb lattice compoundNa2Co2TeO6
Bera
¹
,
Yusuf
²
,
Kumar
³

et al. 2017
Phys. Rev. B
102
14
87
3
View full text Add to dashboard Cite