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Peculiar crystal structure and long-range order of spin-1/2 ladders in MoOBr3. / Vorobyova, Anna A.; Komleva, E.; Geidorf, M. et al.
In: Journal of Alloys and Compounds, Vol. 968, 172072, 01.12.2023.

Research output: Contribution to journal › Article › peer-review

Harvard

Vorobyova, AA, Komleva, E, Geidorf, M, Zaikina, AY, Vasilchikova, T, Zakharov, K, Shilov, AI, Simonov, S, Ovchenkov, YA, Morozov, I, Shvanskaya, L, Streltsov, S, Vasiliev, A & Volkova, O 2023, 'Peculiar crystal structure and long-range order of spin-1/2 ladders in MoOBr3', Journal of Alloys and Compounds, vol. 968, 172072. https://doi.org/10.1016/j.jallcom.2023.172072

APA

Vorobyova, A. A., Komleva, E., Geidorf, M., Zaikina, A. Y., Vasilchikova, T., Zakharov, K., Shilov, A. I., Simonov, S., Ovchenkov, Y. A., Morozov, I., Shvanskaya, L., Streltsov, S., Vasiliev, A., & Volkova, O. (2023). Peculiar crystal structure and long-range order of spin-1/2 ladders in MoOBr3. Journal of Alloys and Compounds, 968, [172072]. https://doi.org/10.1016/j.jallcom.2023.172072

Vancouver

Vorobyova AA, Komleva E, Geidorf M, Zaikina AY, Vasilchikova T, Zakharov K et al. Peculiar crystal structure and long-range order of spin-1/2 ladders in MoOBr3. Journal of Alloys and Compounds. 2023 Dec 1;968:172072. doi: 10.1016/j.jallcom.2023.172072

Author

Vorobyova, Anna A. ; Komleva, E. ; Geidorf, M. et al. / Peculiar crystal structure and long-range order of spin-1/2 ladders in MoOBr3. In: Journal of Alloys and Compounds. 2023 ; Vol. 968.

BibTeX

@article{7a1cf01fd63241f7832489591f406a57,
title = "Peculiar crystal structure and long-range order of spin-1/2 ladders in MoOBr3",
abstract = "Tetragonal crystal structure of molybdenum oxytribromide, MoOBr3, consists of non-planar Mo2Br6 units joined by non-equidistant Mo-O-Mo bonds into infinite ladders, which are connected to each other by the van der Waals forces. Within unit cell, the apical Mo atoms in any given ladder are shifted along the c axis either above (+z) or below (−z) the basal ab plane of the Br atoms. Magnetic susceptibility taken at various frequencies χac(T) and magnetic fields χdc(T) as well as specific heat Cp(T) data evidence the formation of a long-range antiferromagnetic order at TN = 34 ± 1 K with largely reduced effective magnetic moments µeff = 1.3 ± 0.1 µB. First principles GGA+U calculations point to the predominance of intra-ladder ferromagnetic exchange interaction on both rungs Jrung = − 10 meV and legs Jleg = − 1 meV of the ladder, while much weaker inter-ladder antiferromagnetic exchange interaction Jinter = 0.2 meV couples the ladders. The anisotropic part of the exchange K = 0.6 meV in combination with Jinter allows estimating the spin-flop transition field µ0Hspin-flop ∼ 6 T in good correspondence with the magnetization M(H) data.",
author = "Vorobyova, {Anna A.} and E. Komleva and M. Geidorf and Zaikina, {A. Yu} and T. Vasilchikova and K. Zakharov and Shilov, {Andrey I.} and S. Simonov and Ovchenkov, {Yevgeniy A.} and I. Morozov and L. Shvanskaya and S. Streltsov and A. Vasiliev and O. Volkova",
note = "LVS and OSV acknowledge the support by the Megagrant program of the Government of Russian Federation through the project 075-15-2021-604 for thermodynamic property measurements. AAV acknowledges support by RSF grant 22-72-10034 for the synthesis, TMV acknowledges support by RSF grant 22-42-08002 for X-band ESR measurements and dielectric constant. IVM acknowledges support by RSF grant 22-43-02020 for X-Ray diffraction study. EVK and SVSt thank the Russian Ministry of Science and High Education (project {\textquoteleft}{\textquoteleft}Quantum{\textquoteright}{\textquoteright} No. 122021000038-7) and RSF grant 23-12-00159 for the first principles calculations. Rigaku SmartLab SE diffractometer of the shared facility center of ISSP RAS has been used.",
year = "2023",
month = dec,
day = "1",
doi = "10.1016/j.jallcom.2023.172072",
language = "English",
volume = "968",
journal = "Journal of Alloys and Compounds",
issn = "0925-8388",
publisher = "Elsevier Inc.",

}

RIS

TY - JOUR

T1 - Peculiar crystal structure and long-range order of spin-1/2 ladders in MoOBr3

AU - Vorobyova, Anna A.

AU - Komleva, E.

AU - Geidorf, M.

AU - Zaikina, A. Yu

AU - Vasilchikova, T.

AU - Zakharov, K.

AU - Shilov, Andrey I.

AU - Simonov, S.

AU - Ovchenkov, Yevgeniy A.

AU - Morozov, I.

AU - Shvanskaya, L.

AU - Streltsov, S.

AU - Vasiliev, A.

AU - Volkova, O.

N1 - LVS and OSV acknowledge the support by the Megagrant program of the Government of Russian Federation through the project 075-15-2021-604 for thermodynamic property measurements. AAV acknowledges support by RSF grant 22-72-10034 for the synthesis, TMV acknowledges support by RSF grant 22-42-08002 for X-band ESR measurements and dielectric constant. IVM acknowledges support by RSF grant 22-43-02020 for X-Ray diffraction study. EVK and SVSt thank the Russian Ministry of Science and High Education (project ‘‘Quantum’’ No. 122021000038-7) and RSF grant 23-12-00159 for the first principles calculations. Rigaku SmartLab SE diffractometer of the shared facility center of ISSP RAS has been used.

PY - 2023/12/1

Y1 - 2023/12/1

N2 - Tetragonal crystal structure of molybdenum oxytribromide, MoOBr3, consists of non-planar Mo2Br6 units joined by non-equidistant Mo-O-Mo bonds into infinite ladders, which are connected to each other by the van der Waals forces. Within unit cell, the apical Mo atoms in any given ladder are shifted along the c axis either above (+z) or below (−z) the basal ab plane of the Br atoms. Magnetic susceptibility taken at various frequencies χac(T) and magnetic fields χdc(T) as well as specific heat Cp(T) data evidence the formation of a long-range antiferromagnetic order at TN = 34 ± 1 K with largely reduced effective magnetic moments µeff = 1.3 ± 0.1 µB. First principles GGA+U calculations point to the predominance of intra-ladder ferromagnetic exchange interaction on both rungs Jrung = − 10 meV and legs Jleg = − 1 meV of the ladder, while much weaker inter-ladder antiferromagnetic exchange interaction Jinter = 0.2 meV couples the ladders. The anisotropic part of the exchange K = 0.6 meV in combination with Jinter allows estimating the spin-flop transition field µ0Hspin-flop ∼ 6 T in good correspondence with the magnetization M(H) data.

AB - Tetragonal crystal structure of molybdenum oxytribromide, MoOBr3, consists of non-planar Mo2Br6 units joined by non-equidistant Mo-O-Mo bonds into infinite ladders, which are connected to each other by the van der Waals forces. Within unit cell, the apical Mo atoms in any given ladder are shifted along the c axis either above (+z) or below (−z) the basal ab plane of the Br atoms. Magnetic susceptibility taken at various frequencies χac(T) and magnetic fields χdc(T) as well as specific heat Cp(T) data evidence the formation of a long-range antiferromagnetic order at TN = 34 ± 1 K with largely reduced effective magnetic moments µeff = 1.3 ± 0.1 µB. First principles GGA+U calculations point to the predominance of intra-ladder ferromagnetic exchange interaction on both rungs Jrung = − 10 meV and legs Jleg = − 1 meV of the ladder, while much weaker inter-ladder antiferromagnetic exchange interaction Jinter = 0.2 meV couples the ladders. The anisotropic part of the exchange K = 0.6 meV in combination with Jinter allows estimating the spin-flop transition field µ0Hspin-flop ∼ 6 T in good correspondence with the magnetization M(H) data.

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=85171459689

UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=001081806500001

U2 - 10.1016/j.jallcom.2023.172072

DO - 10.1016/j.jallcom.2023.172072

M3 - Article

VL - 968

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

SN - 0925-8388

M1 - 172072

ER -

ID: 45142382