TY - JOUR
T1 - Investigation of possible half-metallic antiferromagnets on double perovskites LaAB B′ O6 (A=Ca,Sr,Ba; B, B′ =transition elements)
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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U2 - 10.1063/1.3488642
DO - 10.1063/1.3488642
M3 - Article
AN - SCOPUS:78649277837
SN - 0021-8979
VL - 108
JO - Journal of Applied Physics
JF - Journal of Applied Physics
IS - 9
M1 - 093908
ER -