Abstract
The nearly well-ordered double perovskite LaCrFeO has been synthesized recently. Contrary to previous theoretical predictions, but in agreement with experimental observations, our first principle calculations indicate an insulating ferrimagnet LaCrFeO with antialigned Cr and Fe ions, using the local spin density approximation (LSDA), a correlated band theory LDA+U, and the Tran-Blaha modified Becke-Johnson method. Additionally, we investigated the double perovskite SrCrFeO, which is as yet unsynthesized. In LSDA calculations, this system shows formally tetravalent Cr and Fe ions both having antialigned moments, but is a simple metal. Once applying on-site Coulomb repulsion on both Cr and Fe ions, this system becomes half metallic and the moment of Fe is substantially reduced, resulting in zero net moment. These results are consistent with our fixed spin moment studies. Our results suggest a precisely compensated half-metallic SrCrFeO.
1 More- Received 11 December 2011
DOI:https://doi.org/10.1103/PhysRevB.85.224404
©2012 American Physical Society