Investigation of possible half-metallic antiferromagnets on double perovskites LaABB'O_(6) (A(velence)Ca,Sr,Ba; B, B'(velence)transition elements)

摘要

We thoroughly investigated all the possible (C_(2)~(29)velence406) candidates of half-metallic (HM) antiferromagnet (AFM) with the structure LaSrBB'O_(6), where BB' 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 LaAWXO_(6), where A(velence)Ca, Sr, Ba and X(velence)Tc, Re are potential candidates of HM-AFM. Among those HM-AFM candidates, LaAWReO_(6) (A(velence)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 LaABB'O_(6) (A(velence)Ca,Sr,Ba and B,B'(velence)transition elements).