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

doi:10.1063/1.3488642

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

Graduate Institute of Mass Communication

Research output: Contribution to journal › Article › peer-review

20 Citations (Scopus)

Abstract

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 language	English
Article number	093908
Journal	Journal of Applied Physics
Volume	108
Issue number	9
DOIs	https://doi.org/10.1063/1.3488642
Publication status	Published - 2010 Nov 1

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physics and Astronomy (miscellaneous)
General Physics and Astronomy

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

abstract = "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).",

author = "Chen, \{S. H.\} and Xiao, \{Z. R.\} and Liu, \{Y. P.\} and Wang, \{Y. K.\}",

note = "Funding Information: The authors gratefully acknowledge financial supports from the National Science Council (Grant No. 96B0336-03) and also NCTS of Taiwan. The authors also thank the National Center for High-performance Computing (NCHC) of Taiwan for CPU time. We also thank C. D. Hu for helpful discussions.",

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doi = "10.1063/1.3488642",

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AU - Chen, S. H.

AU - Xiao, Z. R.

AU - Liu, Y. P.

AU - Wang, Y. K.

N1 - Funding Information: The authors gratefully acknowledge financial supports from the National Science Council (Grant No. 96B0336-03) and also NCTS of Taiwan. The authors also thank the National Center for High-performance Computing (NCHC) of Taiwan for CPU time. We also thank C. D. Hu for helpful discussions.

PY - 2010/11/1

Y1 - 2010/11/1

N2 - 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).

AB - 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).

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

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