Divalent-dopant criterion for the suppression of Jahn-Teller distortion in Mn oxides

first-principles calculations and x-ray absorption spectroscopy measurements for Co in LiMnO2

R. Prasad*, R. Benedek, A. J. Kropf, C. S. Johnson, A. D. Robertson, P. G. Bruce, M. M. Thackeray

*Corresponding author for this work

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Co doping on the Mn sublattice of layered LiMnO2 suppresses the Jahn-Teller-driven monoclinic distortion in favor of a layered rhombohedral structure. First-principles calculations (within the local-spin-density approximation-generalized-gradient approximation frame-work) using the VASP code, as well as x-ray absorption measurements, elucidate the effect of the Co doping on the atomic structure and the charge states of Mn and Co. The analogy between Li manganate and La manganite suggests that dopants of either system that are divalent in both the distorted antiferromagnetic phase and the symmetric ferromagnetic phase are most effective in suppressing the cooperative Jahn-Teller distortion.

Original languageEnglish
Article number012101
Pages (from-to)121011-121014
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume68
Issue number1
DOIs
Publication statusPublished - 2 Jul 2003
Externally publishedYes

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Jahn-Teller effect
Absorption spectroscopy
x ray absorption
Oxides
x ray spectroscopy
absorption spectroscopy
Doping (additives)
retarding
X rays
oxides
approximation
atomic structure
sublattices
gradients

Cite this

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title = "Divalent-dopant criterion for the suppression of Jahn-Teller distortion in Mn oxides: first-principles calculations and x-ray absorption spectroscopy measurements for Co in LiMnO2",
abstract = "Co doping on the Mn sublattice of layered LiMnO2 suppresses the Jahn-Teller-driven monoclinic distortion in favor of a layered rhombohedral structure. First-principles calculations (within the local-spin-density approximation-generalized-gradient approximation frame-work) using the VASP code, as well as x-ray absorption measurements, elucidate the effect of the Co doping on the atomic structure and the charge states of Mn and Co. The analogy between Li manganate and La manganite suggests that dopants of either system that are divalent in both the distorted antiferromagnetic phase and the symmetric ferromagnetic phase are most effective in suppressing the cooperative Jahn-Teller distortion.",
author = "R. Prasad and R. Benedek and Kropf, {A. J.} and Johnson, {C. S.} and Robertson, {A. D.} and Bruce, {P. G.} and Thackeray, {M. M.}",
year = "2003",
month = "7",
day = "2",
doi = "10.1103/PhysRevB.68.012101",
language = "English",
volume = "68",
pages = "121011--121014",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "1",

}

Divalent-dopant criterion for the suppression of Jahn-Teller distortion in Mn oxides : first-principles calculations and x-ray absorption spectroscopy measurements for Co in LiMnO2. / Prasad, R.; Benedek, R.; Kropf, A. J.; Johnson, C. S.; Robertson, A. D.; Bruce, P. G.; Thackeray, M. M.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 68, No. 1, 012101, 02.07.2003, p. 121011-121014.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Divalent-dopant criterion for the suppression of Jahn-Teller distortion in Mn oxides

T2 - first-principles calculations and x-ray absorption spectroscopy measurements for Co in LiMnO2

AU - Prasad, R.

AU - Benedek, R.

AU - Kropf, A. J.

AU - Johnson, C. S.

AU - Robertson, A. D.

AU - Bruce, P. G.

AU - Thackeray, M. M.

PY - 2003/7/2

Y1 - 2003/7/2

N2 - Co doping on the Mn sublattice of layered LiMnO2 suppresses the Jahn-Teller-driven monoclinic distortion in favor of a layered rhombohedral structure. First-principles calculations (within the local-spin-density approximation-generalized-gradient approximation frame-work) using the VASP code, as well as x-ray absorption measurements, elucidate the effect of the Co doping on the atomic structure and the charge states of Mn and Co. The analogy between Li manganate and La manganite suggests that dopants of either system that are divalent in both the distorted antiferromagnetic phase and the symmetric ferromagnetic phase are most effective in suppressing the cooperative Jahn-Teller distortion.

AB - Co doping on the Mn sublattice of layered LiMnO2 suppresses the Jahn-Teller-driven monoclinic distortion in favor of a layered rhombohedral structure. First-principles calculations (within the local-spin-density approximation-generalized-gradient approximation frame-work) using the VASP code, as well as x-ray absorption measurements, elucidate the effect of the Co doping on the atomic structure and the charge states of Mn and Co. The analogy between Li manganate and La manganite suggests that dopants of either system that are divalent in both the distorted antiferromagnetic phase and the symmetric ferromagnetic phase are most effective in suppressing the cooperative Jahn-Teller distortion.

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DO - 10.1103/PhysRevB.68.012101

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