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DC Field | Value | Language |
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dc.contributor.author | Streltsov, S. V. | en |
dc.contributor.author | Ryltsev, R. E. | en |
dc.contributor.author | Chtchelkatchev, N. M. | en |
dc.date.accessioned | 2022-10-19T05:20:01Z | - |
dc.date.available | 2022-10-19T05:20:01Z | - |
dc.date.issued | 2022 | - |
dc.identifier.citation | Streltsov S. V. Ground-state structure, orbital ordering and metal-insulator transition in double-perovskite PrBaMn2O6 / S. V. Streltsov, R. E. Ryltsev, N. M. Chtchelkatchev // Journal of Alloys and Compounds. — 2022. — Vol. 912. — 165150. | en |
dc.identifier.issn | 9258388 | - |
dc.identifier.other | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85129441226&doi=10.1016%2fj.jallcom.2022.165150&partnerID=40&md5=164ba52bbf78a0f07c796fd54ddf2151 | link |
dc.identifier.uri | http://elar.urfu.ru/handle/10995/117862 | - |
dc.description.abstract | In recent years, A-site ordered half-doped double-perovskite manganites RBaMn2O6 (R=rare earth) have attracted much attention due to their remarkable physical properties and a prospect of application as magnetoresistive, multiferroic, and oxygen storage materials. The nature of the ground state in RBaMn2O6 as well as sequence of phase transitions taking place at cooling are not yet well understood due to complexity in both experimental and theoretical studies. Here we address the origin of the ground-state structure in PrBaMn2O6 as well as its electronic and magnetic properties. Utilizing GGA+U approach and specially designed strategy to perform structural optimization, we show that the system has two competing AFM-A and AFM-CE magnetic structures with very close energies. The AFM-A structure is a metal, while AFM-CE is an insulator and the transition to the insulating state is accompanied by the charge Mn3+/Mn4+, and orbital 3x2 − r2/3y2 − r2 orderings. This orbital ordering results in strong cooperative Jahn-Teller (JT) distortions, which lower the crystal symmetry. Our findings give a key to understanding contradictions in available experimental data on PrBaMn2O6 and open up the prospects to theoretical refinements of ground-state structures in other RBaMn2O6 compounds. © 2022 Elsevier B.V. | en |
dc.description.sponsorship | Russian Foundation for Basic Research, РФФИ: 118020190095-4, 19-29-12013, AAAA-A18–118020190095-4; Russian Science Foundation, RSF: 18-12-00438, 20-62-46047 | en |
dc.description.sponsorship | We are extremely grateful to P. Maksimov for his comments and to E. Sterkhov providing us with results of high-temperature refinement of crystal structure. We acknowledge support of the Russian Science Foundation via projects 20-62-46047 (study of interplay between charge, spin and orbital degrees of freedom) and 18-12-00438 (structure optimization). Data processing was supported by RFBR (project No 19-29-12013 ) and the Quantum project ( AAAA-A18–118020190095-4 ).. | en |
dc.description.sponsorship | We are extremely grateful to P. Maksimov for his comments and to E. Sterkhov providing us with results of high-temperature refinement of crystal structure. We acknowledge support of the Russian Science Foundation via projects 20-62-46047 (study of interplay between charge, spin and orbital degrees of freedom) and 18-12-00438 (structure optimization). Data processing was supported by RFBR (project No 19-29-12013) and the Quantum project (AAAA-A18?118020190095-4). | en |
dc.format.mimetype | application/pdf | en |
dc.language.iso | en | en |
dc.publisher | Elsevier Ltd | en |
dc.relation | info:eu-repo/grantAgreement/RSF//18-12-00438 | en |
dc.relation | info:eu-repo/grantAgreement/RSF//20-62-46047 | en |
dc.rights | info:eu-repo/semantics/openAccess | en |
dc.source | Journal of Alloys and Compounds | en |
dc.subject | CHARGE ORDERING | en |
dc.subject | DOUBLE-PEROVSKITE MANGANITES | en |
dc.subject | GGA + U CALCULATIONS | en |
dc.subject | JAHN-TELLER DISTORTIONS | en |
dc.subject | METAL-INSULATOR TRANSITION | en |
dc.subject | ORBITAL ORDERING | en |
dc.subject | BARIUM COMPOUNDS | en |
dc.subject | CRYSTAL SYMMETRY | en |
dc.subject | DIGITAL STORAGE | en |
dc.subject | GROUND STATE | en |
dc.subject | MANGANITES | en |
dc.subject | METAL INSULATOR BOUNDARIES | en |
dc.subject | METAL INSULATOR TRANSITION | en |
dc.subject | ORBITS | en |
dc.subject | PEROVSKITE | en |
dc.subject | PRASEODYMIUM COMPOUNDS | en |
dc.subject | RARE EARTHS | en |
dc.subject | SEMICONDUCTOR INSULATOR BOUNDARIES | en |
dc.subject | STRUCTURAL OPTIMIZATION | en |
dc.subject | AFM | en |
dc.subject | CHARGE-ORDERING | en |
dc.subject | DOUBLE PEROVSKITES | en |
dc.subject | DOUBLE-PEROVSKITE MANGANITE | en |
dc.subject | GGA + U | en |
dc.subject | GGA + U CALCULATION | en |
dc.subject | GROUND-STATE STRUCTURES | en |
dc.subject | ORBITAL ORDER | en |
dc.subject | PEROVSKITES MANGANITES | en |
dc.subject | RARE-EARTHS | en |
dc.subject | JAHN-TELLER EFFECT | en |
dc.title | Ground-state structure, orbital ordering and metal-insulator transition in double-perovskite PrBaMn2O6 | en |
dc.type | Article | en |
dc.type | info:eu-repo/semantics/article | en |
dc.type | info:eu-repo/semantics/publishedVersion | en |
dc.identifier.doi | 10.1016/j.jallcom.2022.165150 | - |
dc.identifier.scopus | 85129441226 | - |
local.contributor.employee | Streltsov, S.V., M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, S. Kovalevskaya St. 18, Ekaterinburg, 620990, Russian Federation, Ural Federal University, Mira St. 19, Ekaterinburg, 620002, Russian Federation | en |
local.contributor.employee | Ryltsev, R.E., Institute of Metallurgy of the Ural Branch of the Russian Academy of Sciences, Amundsena St. 101, Ekaterinburg, 620016, Russian Federation | en |
local.contributor.employee | Chtchelkatchev, N.M., Vereshchagin Institute for High Pressure Physics, Russian Academy of Sciences, Kaluzhskoye shosse, 14, Troitsk, Moscow, 142190, Russian Federation | en |
local.volume | 912 | - |
dc.identifier.wos | 000800424800005 | - |
local.contributor.department | M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, S. Kovalevskaya St. 18, Ekaterinburg, 620990, Russian Federation | en |
local.contributor.department | Ural Federal University, Mira St. 19, Ekaterinburg, 620002, Russian Federation | en |
local.contributor.department | Institute of Metallurgy of the Ural Branch of the Russian Academy of Sciences, Amundsena St. 101, Ekaterinburg, 620016, Russian Federation | en |
local.contributor.department | Vereshchagin Institute for High Pressure Physics, Russian Academy of Sciences, Kaluzhskoye shosse, 14, Troitsk, Moscow, 142190, Russian Federation | en |
local.identifier.pure | 30097252 | - |
local.description.order | 165150 | - |
local.identifier.eid | 2-s2.0-85129441226 | - |
local.fund.rsf | 18-12-00438 | - |
local.fund.rsf | 20-62-46047 | - |
local.fund.rffi | 19-29-12013 | - |
local.identifier.wos | WOS:000800424800005 | - |
Appears in Collections: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
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2-s2.0-85129441226.pdf | 3,86 MB | Adobe PDF | View/Open |
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