Crystal structures and magnetic properties of M2V2O7 (M=Co, Ni and Cu) compounds

Touaiher, M.; Rissouli, K.; Benkhouja, K.; Taïbi, M.; Aride, J.; Boukhari, A.; Heulin, B.

doi:10.1016/j.matchemphys.2003.11.032

Cited by 52 publications

(46 citation statements)

References 20 publications

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“…2͑a͒ where the local magnetic moment per Cu atom is 0.73 B for Wigner-Seitz radius of 1.17 a.u. The antiferromagnetic phase found in the present calculations is consistent with the experimental study after Touaiher et al 7 and after He and Ueda. 11 Based on the magnetic-susceptibility measurements, they concluded that the ␤-Cu 2 V 2 O 7 is antiferromagnetic.…”

Section: Resultssupporting

confidence: 93%

“…The copper pyrovanadates Cu 2 V 2 O 7 exhibit interesting electrical, magnetic, thermoelectric, electrochemical, and catalytic properties. [5][6][7][8][9][10][11][12][13][14][15] In the oxidation of isobutane under anaerobic conditions, the Cu 2 V 2 O 7 showed high oxidizing activity. 14 Copper vanadate exhibited high catalytic activity in the oxidation of toluene.…”

Section: Introductionmentioning

confidence: 99%

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Electronic structure and magnetic properties of monoclinicβ-Cu2V2O7: AGGA
Yashima
¹
,
Suzuki
²

2009
Phys. Rev. B
32
1
26
0
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A first-principles study on monoclinic C2 / c copper pyrovanadate ␤-Cu 2 V 2 O 7 has been performed using the generalized gradient approximation ͑GGA͒ and GGA+ U method. The optimized unit-cell parameters and atomic coordinates of ␤-Cu 2 V 2 O 7 agree well with experimental data. The optimized crystal structure of ␤-Cu 2 V 2 O 7 indicates the existence of one-dimensional -Cu-Cu-Cu-Cu-chains. The electronic structure and magnetic properties were evaluated by the GGA+ U calculations, which indicate that the ␤-Cu 2 V 2 O 7 is a semiconducting antiferromagnetic material with an indirect band gap and local magnetic moment per Cu atom of 0.73 B . The intrachain exchanges for short and long Cu-Cu couples are estimated to be 6.4 and 4.1 meV, respectively, while the calculated interchain exchange ͑2.1 meV͒ is smaller, which indicate the onedimensional character. The top of the valence band is composed of V 3d, O 2p, and Cu 3d electrons while the bottom of the conduction band is primarily composed of Cu 3d electrons. Valence electron-density distribution map indicates the V-O and Cu-O covalent bonds. Calculated partial electronic density of states strongly suggests that the V-O and Cu-O covalent bonds are mainly attributed to the overlaps of V 3d and O 2p atomic orbitals and of Cu 3d and O 2p, respectively.

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Section: Resultssupporting

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Electronic structure and magnetic properties of monoclinicβ-Cu2V2O7: AGGA
Yashima
¹
,
Suzuki
²

2009
Phys. Rev. B
32
1
26
0
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“…25 Surprisingly, all the three proposals are quite different from the actual spin lattice. Below we demonstrate that empirical considerations in the experimental studies 23,24,26 do not take account of the peculiar electronic structure of β-Cu 2 V 2 O 7 , while the computational study 25 failed to resolve all the relevant exchange interactions in the compound.…”

Section: Crystal Structure and Magnetic Propertiesmentioning

confidence: 84%

“…24 The temperature dependence of the magnetic susceptibility has a broad maximum at 50 K, followed by the magnetic ordering transition at T N = 26 K. 24 The compound is controversially ascribed to different spin models. Two experimental studies applied the uniform-chain description, 23,24 whereas Touaiher et al 26 claimed a better susceptibility fit presuming the spin-dimer model. Further on, band structure calculations suggested two alternating couplings along the spin chains.…”

Section: Crystal Structure and Magnetic Propertiesmentioning

confidence: 99%

β-Cu2V2O7: A spin-1

2010

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We report on band structure calculations and a microscopic model of the low-dimensional magnet β-Cu2V2O7. Magnetic properties of this compound can be described by a spin-1 2 anisotropic honeycomb lattice model with the averaged couplingJ1 = 60 − 66 K. The low symmetry of the crystal structure leads to two inequivalent couplings J1 and J ′ 1 , but this weak spatial anisotropy does not affect the essential physics of the honeycomb spin lattice. The structural realization of the honeycomb lattice is highly non-trivial: the leading interactions J1 and J ′ 1 run via double bridges of VO4 tetrahedra between spatially separated Cu atoms, while the interactions between structural nearest neighbors are negligible. The non-negligible inter-plane coupling J ⊥ ≃ 15 K gives rise to the long-range magnetic ordering at TN ≃ 26 K. Our model simulations improve the fit of the magnetic susceptibility data, compared to the previously assumed spin-chain models. Additionally, the simulated ordering temperature of 27 K is in remarkable agreement with the experiment. Our study evaluates β-Cu2V2O7 as the best available experimental realization of the spin-1 2 Heisenberg model on the honeycomb lattice. We also provide an instructive comparison of different band structure codes and computational approaches to the evaluation of exchange couplings in magnetic insulators.

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“…20,22,23 The canting of spins is due to Dzyaloshinskii-Moriya (DM) interations, which give rise to the presence of weak ferromagnetism below T N . However, the magnetic structure and spin dynamics of α-Cu 2 V 2 O 7 have not been studied.…”

mentioning

confidence: 99%

Magnetic structure and Dzyaloshinskii-Moriya interaction in theS=12helical-honeycomb antiferromagnetα−Cu2V2
Gitgeatpong
¹
,
Zhao
²
,
Avdeev
³

et al. 2015
Phys. Rev. B
48
3
21
0
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Magnetic properties of the S = 1/2 antiferromagnet α-Cu2V2O7 have been studied using magnetization, Quantum Monte Carlo (QMC) simulations, and neutron diffraction. Magnetic susceptibility shows a broad peak at ∼ 50 K followed by an abrupt increase indicative of a phase transition to a magnetically ordered state at TN = 33.4(1) K. Above TN , a fit to the Curie-Weiss law gives a Curie-Weiss temperature of Θ = −73(1) K suggesting the dominant antiferromagnetic coupling. The result of the QMC calculations on the helical-honeycomb spin network with two antiferromagnetic exchange interactions J1 and J2 provides a better fit to the susceptibility than the previously proposed spin-chain model. Two sets of the coupling parameters J1 : J2 = 1 : 0.45 with J1 = 5.79(1) meV and 0.65 : 1 with J2 = 6.31(1) meV yield equally good fits down to ∼ TN . Below TN , weak ferromagnetism due to spin canting is observed. The canting is caused by the Dzyaloshinskii-Moriya interaction with an estimated bc-plane component |Dp| 0.14J1. Neutron diffraction reveals that the S = 1/2 Cu 2+ spins antiferromagnetically align in the F d d 2 magnetic space group. The ordered moment of 0.93(9) µB is predominantly along the crystallographic a-axis.

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Crystal structures and magnetic properties of M2V2O7 (M=Co, Ni and Cu) compounds

Cited by 52 publications

References 20 publications

Electronic structure and magnetic properties of monoclinicβ-Cu2V2O7: AGGA
Yashima
¹
,
Suzuki
²

2009
Phys. Rev. B
32
1
26
0
View full text Add to dashboard Cite

Electronic structure and magnetic properties of monoclinicβ-Cu2V2O7: AGGA
Yashima
¹
,
Suzuki
²

2009
Phys. Rev. B
32
1
26
0
View full text Add to dashboard Cite

β-Cu2V2O7: A spin-1

Magnetic structure and Dzyaloshinskii-Moriya interaction in theS=12helical-honeycomb antiferromagnetα−Cu2V2
Gitgeatpong
¹
,
Zhao
²
,
Avdeev
³

et al. 2015
Phys. Rev. B
48
3
21
0
View full text Add to dashboard Cite

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Crystal structures and magnetic properties of M2V2O7 (M=Co, Ni and Cu) compounds

Cited by 52 publications

References 20 publications

Electronic structure and magnetic properties of monoclinicβ-Cu2V2O7: AGGAYashima1, Suzuki2 2009Phys. Rev. B321260View full textAdd to dashboardCite

Electronic structure and magnetic properties of monoclinicβ-Cu2V2O7: AGGAYashima1, Suzuki2 2009Phys. Rev. B321260View full textAdd to dashboardCite

β-Cu2V2O7: A spin-1

Magnetic structure and Dzyaloshinskii-Moriya interaction in theS=12helical-honeycomb antiferromagnetα−Cu2V2Gitgeatpong1, Zhao2, Avdeev3 et al. 2015Phys. Rev. B483210View full textAdd to dashboardCite

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Electronic structure and magnetic properties of monoclinicβ-Cu2V2O7: AGGA
Yashima
¹
,
Suzuki
²

2009
Phys. Rev. B
32
1
26
0
View full text Add to dashboard Cite

Electronic structure and magnetic properties of monoclinicβ-Cu2V2O7: AGGA
Yashima
¹
,
Suzuki
²

2009
Phys. Rev. B
32
1
26
0
View full text Add to dashboard Cite

Magnetic structure and Dzyaloshinskii-Moriya interaction in theS=12helical-honeycomb antiferromagnetα−Cu2V2
Gitgeatpong
¹
,
Zhao
²
,
Avdeev
³

et al. 2015
Phys. Rev. B
48
3
21
0
View full text Add to dashboard Cite