Evaluation of Half-metallic Antiferromagnetism in ${\mathcal{A}}_2$CrFeO${}_6$ ({$\mathcal{A}$}=La, Sr

Abstract

The nearly well-ordered double perovskite La${}_2$CrFeO${}_6$ has been synthesized recently. Contrary to previous theoretical predictions, but in agreement with experimental observations, our first principle calculations indicate an insulating ferrimagnet La${}_2$CrFeO${}_6$ with antialigned S=3/2 Cr${}^{3+}$ and S=5/2 Fe${}^{3+}$ ions,using the local spin density approximation (LSDA), a correlated band theory LDA+U, and a semilocal functional modified Becke-Johnson method. Additionally, we investigated the double perovskite Sr${}_2$CrFeO${}_6$, which is as yet unsynthesized. In LSDA calculations, this system shows formally tetravalent Cr and Fe ions both having antialigned $S$=1 moments, but is a simple metal. Once applying on-site Coulomb repulsion U 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 Sr${}_2$CrFeO${}_6$.

7 pages

References in corpus (5)

• Electronic Structure Calculations with the Tran-Blaha Modified Becke-Johnson Density Functional
• Magnetism Driven by Anion Vacancies in Superconducting $\alpha$--FeSe${}_{1-x}$
• Half Semimetallic Antiferromagnetism in the Sr${}_2$CrTO${}_6$ System, T=Os, Ru
• Orbital-ordering driven structural distortion in metallic SrCrO3
• Compensated Half-metallicity in the Trigonally Distorted Perovskite-type NiCrO${}_3$

Cited by in corpus (1)

• First-principles study on phase stability and physical properties of B-site ordered Nd${}_2$FeCrO${}_6$ double perovskite