Electronic structure and magnetism of chalcopyrite semiconducting CdGeP2 : Cr

摘要

We present ab initio pseudopotential-density-functional calculations for the electronic and magnetic structure of Cr-containing CdGeP2 chalcopyrite semiconductors. We find that the substitution of Cd sites results in the formation of half-metallic ferromagnetic band, resulting from the hybridization of Cr-3d and nearest-neighboring P-3p orbitals. These materials offer a potential for spintronic applications at room temperature. Therefore, an experimental confirmation of our theoretical predictions is encouraged. (c) 2005 Elsevier B.V. All rights reserved.