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| Title: | Investigation of possible half-metallic antiferromagnets on double perovskites A2BB`O6 (A=Ca, Sr Ba;B,B`=TransitionMetal Elements) |
| Authors: | Chen, S.H.;Xiao, Zhi Ren;Liu, Y.P.;Wang, Y.K. |
| Contributors: | 應物所 |
| Keywords: | Generalized double exchange;GGA +U;Half-metal antiferromagnet;Superexchange |
| Date: | 2013-02 |
| Issue Date: | 2015-05-26 18:02:01 (UTC+8) |
| Abstract: | A search was made for possible half-metallic (HM) antiferromagnet (AFM) in all the (C29 2 =406) double perovskites structures of Sr2BB`O6 where BB` pairs are any combination of 3d, 4d or 5d transition elements with the exception of La. Sr can also be replaced by Ca or Ba whenever HM-AFM was found and similar calculations were then performed in order to probe further possibilities. It was found that A2MoOsO6, A2TcReO6, A2CrRuO6, where A=Ca, Sr, Ba, are all potential candidates for HM-AFM. The AFM of A2BB`O6 comes from both the superexchange mechanism and the generalized double exchange mechanism via the B(t2g)-O2pp-B`(t2g) coupling, With the latter also being the origin of their HM. Also considered were the effects of spin-orbit coupling (SOC) and correlation (+U) by introducing +SOC and +U corrections. It is found that the SOC effect has much less influence than the correlation effect on the HMproperty of the compounds. For A2TcReO6 and A2CrRuO6, after +U, they become nearlyMott- Insulators. In the future, it is hoped that therewill be further experimental confirmation for these possible HM-AFMcandidates. © 2013 Global-Science Press. |
| Relation: | Communications in Computational Physics, 13(2), 526-539 |
| Data Type: | article |
| DOI 連結: | http://dx.doi.org/10.4208/cicp.300911.090312a |
| DOI: | 10.4208/cicp.300911.090312a |
| Appears in Collections: | [應用物理研究所 ] 期刊論文
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