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題名: | Investigation of possible half-metallic antiferromagnets on double perovskites A2BB`O6 (A=Ca, Sr Ba; B,B`=TransitionMetal Elements) | 作者: | Chen, S.H.;Xiao, Zhi Ren;Liu, Y.P.;Wang, Y.K. | 貢獻者: | 應物所 | 關鍵詞: | Generalized double exchange; GGA +U; Half-metal antiferromagnet; Superexchange | 日期: | Feb-2013 | 上傳時間: | 26-May-2015 | 摘要: | 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. | 關聯: | Communications in Computational Physics, 13(2), 526-539 | 資料類型: | article | DOI: | http://dx.doi.org/10.4208/cicp.300911.090312a |
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