Doping induced spin state transition in LixCoO2 as studied by the GGA + DMFT calculations

Shorikov, A. O.; Gapontsev, V. V.; Streltsov, S. V.; Anisimov, V. I.

doi:10.1134/S0021364016180028

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Поле DC	Значение	Язык
dc.contributor.author	Shorikov, A. O.	en
dc.contributor.author	Gapontsev, V. V.	en
dc.contributor.author	Streltsov, S. V.	en
dc.contributor.author	Anisimov, V. I.	en
dc.date.accessioned	2021-08-31T15:02:31Z	-
dc.date.available	2021-08-31T15:02:31Z	-
dc.date.issued	2016	-
dc.identifier.citation	Doping induced spin state transition in LixCoO2 as studied by the GGA + DMFT calculations / A. O. Shorikov, V. V. Gapontsev, S. V. Streltsov, et al. — DOI 10.1134/S0021364016180028 // JETP Letters. — 2016. — Vol. 104. — Iss. 6. — P. 398-402.	en
dc.identifier.issn	213640	-
dc.identifier.other	Final	2
dc.identifier.other	All Open Access, Green	3
dc.identifier.other	https://www.scopus.com/inward/record.uri?eid=2-s2.0-84987643671&doi=10.1134%2fS0021364016180028&partnerID=40&md5=9b85bd5e81fe0ac18c967eb32f21de36
dc.identifier.other	http://arxiv.org/pdf/1608.01475	m
dc.identifier.uri	http://elar.urfu.ru/handle/10995/102212	-
dc.description.abstract	The magnetic properties of LixCoO2 for x = 0.94, 0.75, 0.66, and 0.51 are investigated within the method combining the generalized gradient approximation with dynamical mean field theory (GGA + DMFT). A delicate interplay between Hund’s exchange energy and t2g−eg crystal field splitting is found to be responsible for the high-spin to low-spin state transition for Co4+ ions. The GGA + DMFT calculations show that the Co4+ ions at a small doping level adopt the high-spin state, while delithiation leads to an increase in the crystal field splitting and low-spin state becomes preferable. The Co3+ ions are found to stay in the low-spin configuration for any x values. © 2016, Pleiades Publishing, Inc.	en
dc.format.mimetype	application/pdf	en
dc.language.iso	en	en
dc.publisher	Maik Nauka-Interperiodica Publishing	en
dc.rights	info:eu-repo/semantics/openAccess	en
dc.source	JETP Lett.	2
dc.source	JETP Letters	en
dc.title	Doping induced spin state transition in LixCoO2 as studied by the GGA + DMFT calculations	en
dc.type	Article	en
dc.type	info:eu-repo/semantics/article	en
dc.type	info:eu-repo/semantics/publishedVersion	en
dc.identifier.rsi	29465328	-
dc.identifier.doi	10.1134/S0021364016180028	-
dc.identifier.scopus	84987643671	-
local.contributor.employee	Shorikov, A.O., Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620990, Russian Federation, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.contributor.employee	Gapontsev, V.V., Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620990, Russian Federation
local.contributor.employee	Streltsov, S.V., Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620990, Russian Federation, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.contributor.employee	Anisimov, V.I., Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620990, Russian Federation, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.description.firstpage	398	-
local.description.lastpage	402	-
local.issue	6	-
local.volume	104	-
dc.identifier.wos	000390022200007	-
local.contributor.department	Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620990, Russian Federation
local.contributor.department	Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.identifier.pure	f165f5c5-d468-4a62-a652-e3c5c802a8e7	uuid
local.identifier.pure	1389420	-
local.identifier.eid	2-s2.0-84987643671	-
local.identifier.wos	WOS:000390022200007	-
Располагается в коллекциях:	Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC

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