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Charge-orbital Ordering, Magnetic State, and Exchange Couplings in Quasi-One-Dimensional Vanadate V6O13. / Leonov, I. V.
In: JETP Letters, Vol. 116, No. 12, 2022, p. 884-890.

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

Harvard

Leonov, IV 2022, 'Charge-orbital Ordering, Magnetic State, and Exchange Couplings in Quasi-One-Dimensional Vanadate V6O13', JETP Letters, vol. 116, no. 12, pp. 884-890. https://doi.org/10.1134/S0021364022602524

APA

Leonov, I. V. (2022). Charge-orbital Ordering, Magnetic State, and Exchange Couplings in Quasi-One-Dimensional Vanadate V6O13. JETP Letters, 116(12), 884-890. https://doi.org/10.1134/S0021364022602524

Vancouver

Leonov IV. Charge-orbital Ordering, Magnetic State, and Exchange Couplings in Quasi-One-Dimensional Vanadate V6O13. JETP Letters. 2022;116(12):884-890. doi: 10.1134/S0021364022602524

Author

Leonov, I. V. / Charge-orbital Ordering, Magnetic State, and Exchange Couplings in Quasi-One-Dimensional Vanadate V6O13. In: JETP Letters. 2022 ; Vol. 116, No. 12. pp. 884-890.

BibTeX

@article{579620d42462425a967415c3b871a193,
title = "Charge-orbital Ordering, Magnetic State, and Exchange Couplings in Quasi-One-Dimensional Vanadate V6O13",
abstract = "Charge and orbital ordering, magnetic state, and exchange couplings in quasi-one-dimensional vanadate V6O13, a potential cathode material for Li-ion batteries, are investigated using the density functional theory with Coulomb interaction correction method (DFT + U). While the difference between t2g orbital occupancies of V4+ (with a nominal 3d1electronic configuration) and V5+ ions is large and gives direct evidence for charge and orbital ordering, the screening is so effective that the total 3d charge disproportionation is rather small. Our results show that the occupied t2g states of V4+ ions in the single V–V layer form a spin-singlet molecular orbital, while the rest half of V4+ ions in the structurally distinct double V–V layers order antiferromagnetically in the low-temperature insulating phase of V6O13. We conclude that the metal-insulator transition and low-temperature magnetic properties of V6O13 involve the spin-Peierls transition assisted by orbital ordering and concomitant distortions of the crystal structure. {\textcopyright} 2022, The Author(s).",
author = "Leonov, {I. V.}",
note = "This work was supported by the Ministry of Science and Higher Education of the Russian Federation (project no. 122021000039-4, theme Electron).",
year = "2022",
doi = "10.1134/S0021364022602524",
language = "English",
volume = "116",
pages = "884--890",
journal = "JETP Letters",
issn = "0021-3640",
publisher = "Pleiades Publishing",
number = "12",

}

RIS

TY - JOUR

T1 - Charge-orbital Ordering, Magnetic State, and Exchange Couplings in Quasi-One-Dimensional Vanadate V6O13

AU - Leonov, I. V.

N1 - This work was supported by the Ministry of Science and Higher Education of the Russian Federation (project no. 122021000039-4, theme Electron).

PY - 2022

Y1 - 2022

N2 - Charge and orbital ordering, magnetic state, and exchange couplings in quasi-one-dimensional vanadate V6O13, a potential cathode material for Li-ion batteries, are investigated using the density functional theory with Coulomb interaction correction method (DFT + U). While the difference between t2g orbital occupancies of V4+ (with a nominal 3d1electronic configuration) and V5+ ions is large and gives direct evidence for charge and orbital ordering, the screening is so effective that the total 3d charge disproportionation is rather small. Our results show that the occupied t2g states of V4+ ions in the single V–V layer form a spin-singlet molecular orbital, while the rest half of V4+ ions in the structurally distinct double V–V layers order antiferromagnetically in the low-temperature insulating phase of V6O13. We conclude that the metal-insulator transition and low-temperature magnetic properties of V6O13 involve the spin-Peierls transition assisted by orbital ordering and concomitant distortions of the crystal structure. © 2022, The Author(s).

AB - Charge and orbital ordering, magnetic state, and exchange couplings in quasi-one-dimensional vanadate V6O13, a potential cathode material for Li-ion batteries, are investigated using the density functional theory with Coulomb interaction correction method (DFT + U). While the difference between t2g orbital occupancies of V4+ (with a nominal 3d1electronic configuration) and V5+ ions is large and gives direct evidence for charge and orbital ordering, the screening is so effective that the total 3d charge disproportionation is rather small. Our results show that the occupied t2g states of V4+ ions in the single V–V layer form a spin-singlet molecular orbital, while the rest half of V4+ ions in the structurally distinct double V–V layers order antiferromagnetically in the low-temperature insulating phase of V6O13. We conclude that the metal-insulator transition and low-temperature magnetic properties of V6O13 involve the spin-Peierls transition assisted by orbital ordering and concomitant distortions of the crystal structure. © 2022, The Author(s).

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UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=000898615500002

UR - https://elibrary.ru/item.asp?id=58674033

U2 - 10.1134/S0021364022602524

DO - 10.1134/S0021364022602524

M3 - Article

VL - 116

SP - 884

EP - 890

JO - JETP Letters

JF - JETP Letters

SN - 0021-3640

IS - 12

ER -

ID: 34711793