Spin-charge-orbital ordering in hollandite-type manganites studied by model hartree-fock calculation

Makoto Fukuzawa; Daiki Ootsuki; Takashi Mizokawa

doi:10.7566/JPSJ.82.074708

Spin-charge-orbital ordering in hollandite-type manganites studied by model hartree-fock calculation

Makoto Fukuzawa, Daiki Ootsuki, Takashi Mizokawa

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

5 Citations (Scopus)

Abstract

We have studied spin-charge-orbital orderings in a Mn³⁺/Mn ⁴⁺ mixed valence state on a hollandite-type lattice using unrestricted Hartree-Fock calculation on a multi-band Mn 3d-O 2p lattice model. The calculations show that all the Mn³⁺-Mn⁴⁺, Mn ³⁺-Mn³⁺, and Mn⁴⁺-Mn⁴⁺ superexchange interactions are ferromagnetic and play important roles to stabilize the charge and orbital ordering patterns. The most stable charge and orbital ordering pattern is consistent with the 1 × 1 × 1 orthorhombic or monoclinic structure of K_1.6Mn₈O₁₆.

Original language	English
Article number	074708
Journal	journal of the physical society of japan
Volume	82
Issue number	7
DOIs	https://doi.org/10.7566/JPSJ.82.074708
Publication status	Published - 2013 Jul
Externally published	Yes

Keywords

Charge order
Hollandite
Manganite
Orbital order

ASJC Scopus subject areas

Physics and Astronomy(all)

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10.7566/JPSJ.82.074708

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title = "Spin-charge-orbital ordering in hollandite-type manganites studied by model hartree-fock calculation",

abstract = "We have studied spin-charge-orbital orderings in a Mn3+/Mn 4+ mixed valence state on a hollandite-type lattice using unrestricted Hartree-Fock calculation on a multi-band Mn 3d-O 2p lattice model. The calculations show that all the Mn3+-Mn4+, Mn 3+-Mn3+, and Mn4+-Mn4+ superexchange interactions are ferromagnetic and play important roles to stabilize the charge and orbital ordering patterns. The most stable charge and orbital ordering pattern is consistent with the 1 × 1 × 1 orthorhombic or monoclinic structure of K1.6Mn8O16.",

keywords = "Charge order, Hollandite, Manganite, Orbital order",

author = "Makoto Fukuzawa and Daiki Ootsuki and Takashi Mizokawa",

year = "2013",

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T1 - Spin-charge-orbital ordering in hollandite-type manganites studied by model hartree-fock calculation

AU - Fukuzawa, Makoto

AU - Ootsuki, Daiki

AU - Mizokawa, Takashi

PY - 2013/7

Y1 - 2013/7

N2 - We have studied spin-charge-orbital orderings in a Mn3+/Mn 4+ mixed valence state on a hollandite-type lattice using unrestricted Hartree-Fock calculation on a multi-band Mn 3d-O 2p lattice model. The calculations show that all the Mn3+-Mn4+, Mn 3+-Mn3+, and Mn4+-Mn4+ superexchange interactions are ferromagnetic and play important roles to stabilize the charge and orbital ordering patterns. The most stable charge and orbital ordering pattern is consistent with the 1 × 1 × 1 orthorhombic or monoclinic structure of K1.6Mn8O16.

AB - We have studied spin-charge-orbital orderings in a Mn3+/Mn 4+ mixed valence state on a hollandite-type lattice using unrestricted Hartree-Fock calculation on a multi-band Mn 3d-O 2p lattice model. The calculations show that all the Mn3+-Mn4+, Mn 3+-Mn3+, and Mn4+-Mn4+ superexchange interactions are ferromagnetic and play important roles to stabilize the charge and orbital ordering patterns. The most stable charge and orbital ordering pattern is consistent with the 1 × 1 × 1 orthorhombic or monoclinic structure of K1.6Mn8O16.

KW - Charge order

KW - Hollandite

KW - Manganite

KW - Orbital order

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Spin-charge-orbital ordering in hollandite-type manganites studied by model hartree-fock calculation

Abstract

Keywords

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