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citation_title: Active role of the nonmagnetic cations in magnetic interactions for the double-perovskite Sr2BOsO6 (B=Y, In, Sc)
twitter:title: Active role of the nonmagnetic cations in magnetic interactions...
og:site_name: arXiv.org
og:title: Active role of the nonmagnetic cations in magnetic interactions for the double-perovskite Sr2BOsO6 (B=Y, In, Sc)
citation_author: Kanungo, Sudipta
citation_date: 2016/05/02
title: [1605.00540] Active role of the nonmagnetic cations in magnetic interactions for the double-perovskite Sr2BOsO6 (B=Y, In, Sc)
og:description: 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+ (5d3) site is the only magnetically active one, while Y3+, In3+ and Sc3+ remain in nonmagnetic states, with Sc/Y and In featuring d0 and d10 electronic configurations, respectively. Our studies reveal the important role of closed-shell (d10) versus open-shell (d0) electronic configurations of the nonmagnetic sites in determining the overall magnetic exchange interactions. Although the magnetic Os5+ (5d3) site is the same in all compounds, the magnetic super-exchange interactions mediated by non-magnetic Y/In/Sc species are strongest for Sr2ScOsO6, weakest for Sr2InOsO6, and intermediate in case of the Y (d0), 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 of 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.
citation_arxiv_id: 1605.00540
citation_online_date: 2016/05/02
twitter:site: @arxiv
dc:title: [1605.00540] Active role of the nonmagnetic cations in magnetic interactions for the double-perovskite Sr2BOsO6 (B=Y, In, Sc)
citation_doi: 10.1103/PhysRevB.93.161116
twitter:description: 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,...
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citation_pdf_url: https://arxiv.org/pdf/1605.00540
og:url: https://arxiv.org/abs/1605.00540v1
Content-Language: en
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