Investigation of possible half-metallic antiferromagnets on double perovskites LaAB B′ O6 (A=Ca,Sr,Ba; B, B′ =transition elements)

S. H. Chen, Z. R. Xiao, Y. P. Liu, Y. K. Wang

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We thoroughly investigated all the possible (C2 29 =406) candidates of half-metallic (HM) antiferromagnet (AFM) with the structure LaSrB B′ O6, where B B′ pairs are any combination of two 3d, 4d, and 5d transition elements. Sr was also replaced by Ca or Ba whenever HM-AFM was found and similar calculation was performed in order to probe more possibilities. We have found that LaAWX O6, where A=Ca,Sr,Ba and X=Tc,Re are potential candidates of HM-AFM. Among those HM-AFM candidates, LaA WReO6 (A=Sr,Ba) are rather robust than others for the structural optimization. Including previous Wang and Guo's work in 2006 and this work, we believe that we have found all possible HM-AFM candidates for double perovskites structure LaAB B′ O6 (A=Ca,Sr,Ba and B, B′ =transition elements).

Original languageEnglish
Article number093908
JournalJournal of Applied Physics
Issue number9
Publication statusPublished - 2010 Nov 1


ASJC Scopus subject areas

  • Physics and Astronomy(all)

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