English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

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

MPS-Authors
/persons/resource/persons126916

Yan,  Binghai
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)

1605.00540
(Preprint), 18KB

Supplementary Material (public)
There is no public supplementary material available
Citation

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. doi:10.1103/PhysRevB.93.161116.


Cite as: https://hdl.handle.net/11858/00-001M-0000-002A-D946-9
Abstract
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.