Cr2 S3 a bipolar semiconducting fully compensated ferrimagnet

The promises of spintronics have longed for the realization of fully compensated states and full spin polarization. Half-metallic/half-semiconducting (HM/HS) and fully compensated materials are suggested as candidates. We use density functional theory to report that the experimentally realized rhombohedral Cr2S3 is a promising candidate as a bipolar magnetic semiconducting (BMS)/HS fully compensated ferrimagnetic (FCFiM) material. Our calculations demonstrate that the uniquely layered structure of Cr2S3 produces different interlayer and intralayer d-p-d hybridization schemes between Cr atoms. Strong interlayer and weak intralayer antiferromagnetic coupling between different Cr sites make the overall magnetic state a fully compensated structure. The origin of BMS/HS and fully compensated state has been explained by a structural analysis, where magnetic exchange interaction between Cr sites is dependent on bond distance and bond angle of each Cr-centered octahedron. Furthermore, by applying strains perpendicular to the basal plane, distortion of Cr octahedron sites and Cr-Cr distance is altered, resulting in the phase transition of the material both electronically and magnetically from BMS-FCFiM to HS-FCFiM to ferrimagnetic (FiM). These studies enable us to rediscover Cr2S3 as a novel class of BMS materials.