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  Active role of nonmagnetic cations in magnetic interactions for double-perovskite Sr2BOsO6(B = Y, In, Sc)

Kanungo, S., Yan, B., Felser, C., & Jansen, M. (2016). Active role of nonmagnetic cations in magnetic interactions for double-perovskite Sr2BOsO6(B = Y, In, Sc). Physical Review B, 93(16): 161116, pp. 1-6. doi:10.1103/PhysRevB.93.161116.

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Datensatz-Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-C5BE-1 Versions-Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-9435-3
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 Urheber:
Kanungo, Sudipta1, Autor              
Yan, Binghai2, Autor              
Felser, Claudia3, Autor              
Jansen, Martin4, Autor              
Affiliations:
1Max Planck Institute for Chemical Physics of Solids, Max Planck Society, escidoc:1863404              
2Binghai Yan, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, escidoc:1863427              
3Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, escidoc:1863429              
4Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, escidoc:1863425              

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 Zusammenfassung: Using first-principles density-functional theory, we have investigated the electronic and magnetic properties of recently synthesized and characterized 5d double-perovskites Sr2BOsO6(B = Y, In, Sc). The electronic structure calculations show that in all compounds the Os5+ (5d(3)) site is the only magnetically active one, whereas Y3+, In3+, and Sc3+ remain in nonmagnetic states with Sc/Y and In featuring d(0) and d(10) electronic configurations, respectively. Our studies reveal the important role of closed-shell (d(10)) versus open-shell (d(0)) electronic configurations of the nonmagnetic sites in determining the overall magnetic exchange interactions. Although the magnetic Os5+ (5d(3)) site is the same in all compounds, the magnetic superexchange interactions mediated by nonmagnetic Y/In/Sc species are strongest for Sr2ScOsO6, weakest for Sr2InOsO6, and intermediate in the case of the Y (d(0)) due to different energy overlaps between Os-5d and Y/In/Sc-d states. This explains the experimentally observed substantial differences in the magnetic transition temperatures of these materials, despite an identical magnetic site and underlying magnetic ground state. Furthermore, short-range Os-Os exchange interactions are more prominent than long-range Os-Os interactions in these compounds, which contrasts with the behavior of other 3d-5d double perovskites.

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Sprache(n): eng - Englisch
 Datum: 2016-04-292016-04-29
 Publikationsstatus: Im Druck publiziert
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: -
 Identifikatoren: ISI: 000375203000001
DOI: 10.1103/PhysRevB.93.161116
 Art des Abschluß: -

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Titel: Physical Review B
  Kurztitel : Phys. Rev. B
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Woodbury, NY : American Physical Society
Seiten: - Band / Heft: 93 (16) Artikelnummer: 161116 Start- / Endseite: 1 - 6 Identifikator: ISSN: 1098-0121
CoNE: http://pubman.mpdl.mpg.de/cone/journals/resource/954925225008