Investigation of Possible Half-Metallic Antiferromagnets on Double Perovskites A_(2)BB′O_(6)(A=Ca,Sr Ba;B,B′=Transition Metal Elements)

作     者：S.H.Chen Z.R.Xiao Y.P.Liu Y.K.Wang 

作者机构：Institute of PhysicsAcademia SinicaTaipei 11529Taiwan Graduate Institute of Applied PhysicsNational Chengchi UniversityTaipei 11605Taiwan Department of PhysicsNational Taiwan Normal UniversityTaipei 106Taiwan Center for General Education and Department of PhysicsNational Taiwan Normal UniversityTaipei 106Taiwan 

出 版 物：《Communications in Computational Physics》 (计算物理通讯（英文）)

年 卷 期：2013年第13卷第2期

页      面：526-539页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：supports received from the National Science Council(99B0320) the National Center for Theoretical Sciences(NCTS),South Taiwan 

主　　题：Half-metal antiferromagnet GGA+U superexchange generalized double exchange 

摘      要：A search was made for possible half-metallic(HM)antiferromagnet(AFM)in all the(C_(2)^(92)=406)double perovskites structures of Sr2BB′O6 where BB′pairs are any combination of 3d,4d or 5d transition elements with the exception of *** can also be replaced by Ca or Ba whenever HM-AFM was found and similar calculations were then performed in order to probe further *** was found that A_(2)MoOsO_(6),A_(2)TcReO_(6),A_(2)CrRuO_(6),where A=Ca,Sr,Ba,are all potential candidates for *** 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 *** considered were the effects of spin-orbit coupling(SOC)and correlation(+U)by introducing+SOC and+U *** is found that the SOC effect has much less influence than the correlation effect on the HMproperty of the *** A_(2)TcReO_(6)and A_(2)CrRuO_(6),after+U,they become *** the future,it is hoped that therewill be further experimental confirmation for these possible HM-AFMcandidates.