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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 2013-02
上傳時間 26-May-2015 18:02:01 (UTC+8)
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
dc.contributor 應物所
dc.creator (作者) Chen, S.H.;Xiao, Zhi Ren;Liu, Y.P.;Wang, Y.K.
dc.date (日期) 2013-02
dc.date.accessioned 26-May-2015 18:02:01 (UTC+8)-
dc.date.available 26-May-2015 18:02:01 (UTC+8)-
dc.date.issued (上傳時間) 26-May-2015 18:02:01 (UTC+8)-
dc.identifier.uri (URI) http://nccur.lib.nccu.edu.tw/handle/140.119/75310-
dc.description.abstract (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.
dc.format.extent 176 bytes-
dc.format.mimetype text/html-
dc.relation (關聯) Communications in Computational Physics, 13(2), 526-539
dc.subject (關鍵詞) Generalized double exchange; GGA +U; Half-metal antiferromagnet; Superexchange
dc.title (題名) Investigation of possible half-metallic antiferromagnets on double perovskites A2BB`O6 (A=Ca, Sr Ba; B,B`=TransitionMetal Elements)
dc.type (資料類型) articleen
dc.identifier.doi (DOI) 10.4208/cicp.300911.090312a
dc.doi.uri (DOI) http://dx.doi.org/10.4208/cicp.300911.090312a