KFU. Card publication. Origin of electron disproportionation in metallic sodium cobaltates

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ORIGIN OF ELECTRON DISPROPORTIONATION IN METALLIC SODIUM COBALTATES

Form of presentation

Articles in international journals and collections

Year of publication

2016

Язык

английский

Authors, employees of KFU

Krivenko Sergey Aleksandrovich, author

Lysogorskiy Yuriy Vyacheslavovich, author

Mukhamedshin Irek Rafkatovich, author

Nedopekin Oleg Vladimirovich, author

Tayurskiy Dmitriy Albertovich, author

Bibliographic description in the original language

Lysogorskiy, Y. V. Origin of electron disproportionation in metallic sodium cobaltates / Y. V. Lysogorskiy, S. A. Krivenko, I. R. Mukhamedshin, O. V. Nedopekin, D. A. Tayurskii // Physical Review B. – 2016. – Vol. 94. – № 20. – P. 205138.

Annotation

Recently, an unusual metallic state with a substantially nonuniform distribution of the charge and magnetic density in CoO2 planes was found experimentally in the NaxCoO2 compound with x>0.6. We have investigated the origin of such an electron disproportionation in the lamellar sodium cobaltates by calculating the ion states as a function of the strength of the electron correlations in the d(Co) shells within the GGA+U approximation for a system with a realistic crystal structure. It was found that the nonuniformity of spin and charge densities are induced by an ordering of the sodium cations and enhanced correlations. Two important magnetic states of cobalt lattice competing with each other at realistic values of the correlation parameter were found—low-spin hexagons lattice (LS) and higher-spin kagome lattice (HS-KSL). In the heterogeneous metallic HS-KSL phase, magnetic Co ions form a kagome structure. In LS phase, the kagome pattern is decomposed into hexagons and the Co ions posse

Keywords

ab initio, cobaltates, magnetic order

The name of the journal

Physical Review B - Condensed Matter and Materials Physics

On-line resource for training course

http://dspace.kpfu.ru/xmlui/bitstream/handle/net/108313/10.1103_PhysRevB.94.205138.pdf?sequence=1&isAllowed=y

URL

http://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.205138

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=145020&p_lang=2

Resource files

File name	Size (MB)	Format
10.1103_PhysRevB.94.205138.pdf	0,32	pdf	show / download

Full metadata record

Field DC	Value	Language
dc.contributor.author	Krivenko Sergey Aleksandrovich	ru_RU
dc.contributor.author	Lysogorskiy Yuriy Vyacheslavovich	ru_RU
dc.contributor.author	Mukhamedshin Irek Rafkatovich	ru_RU
dc.contributor.author	Nedopekin Oleg Vladimirovich	ru_RU
dc.contributor.author	Tayurskiy Dmitriy Albertovich	ru_RU
dc.date.accessioned	2016-01-01T00:00:00Z	ru_RU
dc.date.available	2016-01-01T00:00:00Z	ru_RU
dc.date.issued	2016	ru_RU
dc.identifier.citation	Lysogorskiy, Y. V. Origin of electron disproportionation in metallic sodium cobaltates / Y. V. Lysogorskiy, S. A. Krivenko, I. R. Mukhamedshin, O. V. Nedopekin, D. A. Tayurskii // Physical Review B. – 2016. – Vol. 94. – № 20. – P. 205138.	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=145020&p_lang=2	ru_RU
dc.description.abstract	Physical Review B - Condensed Matter and Materials Physics	ru_RU
dc.description.abstract	Recently, an unusual metallic state with a substantially nonuniform distribution of the charge and magnetic density in CoO2 planes was found experimentally in the NaxCoO2 compound with x>0.6. We have investigated the origin of such an electron disproportionation in the lamellar sodium cobaltates by calculating the ion states as a function of the strength of the electron correlations in the d(Co) shells within the GGA+U approximation for a system with a realistic crystal structure. It was found that the nonuniformity of spin and charge densities are induced by an ordering of the sodium cations and enhanced correlations. Two important magnetic states of cobalt lattice competing with each other at realistic values of the correlation parameter were found—low-spin hexagons lattice (LS) and higher-spin kagome lattice (HS-KSL). In the heterogeneous metallic HS-KSL phase, magnetic Co ions form a kagome structure. In LS phase, the kagome pattern is decomposed into hexagons and the Co ions posse	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	ab initio	ru_RU
dc.subject	cobaltates	ru_RU
dc.subject	magnetic order	ru_RU
dc.title	Origin of electron disproportionation in metallic sodium cobaltates	ru_RU
dc.type	Articles in international journals and collections	ru_RU