Evaluation of half-metallic antiferromagnetism inA2CrFeO6(A<

Abstract

The nearly well-ordered double perovskite La2CrFeO6 has been synthesized recently. Contrary to previous theoretical predictions, but in agreement with experimental observations, our first principle calculations indicate an insulating ferrimagnet La2CrFeO6 with antialigned S= 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 Sr2CrFeO6, 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 halfmetallic 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 Sr2CrFeO6.

A first-principles study on the phase stability and physical properties of a B-site ordered Nd2CrFeO6 double perovskite

“…Double perovskite La 2 CrFeO 6 is an example of this class that has been synthesized using the pulsed laser deposition technique with a high degree of Cr and Fe ordering [34,35] and the elec-tronic properties of this compound have been studied by the first-principles calculations. [36] Unlike the randomly distributed Cr and Fe disordered AFM perovskite LaCr 0.5 Fe 0.5 O 3 , the ordered La 2 CrFeO 6 double perovskite demonstrated a ferrimagnetic (FiM) nature with a saturation magnetization of ∼ 2μ B per formula unit (f.u.). [34,35] Recently Majumder et al [3] reported a saturation magnetization of ∼ 0.8 μB f.u.…”

Stability of room temperature compensated half-metallicity in Cr-based Inverse-Heusler Compounds

“…Although CHMs have been proposed in diverse crystal structures, [2] perovskite-or Heusler-related systems have been regarded as the most promising candidates. [2,3,4,5,6,7] Recently, Felser and coworkers realized CHM in the Heusler Mn 3 Ga, in which a small band overlap was observed, [7] by substitution of some Mn ions with Pt ions. [8] Kurt et al also observed the CHM in Ru-doped Mn 2 Ga thin films.…”

First-Principle Study on Compensated Half Metallic Double Perovskite Compound B a 2 P r V O 6

“…As described in Ref. [13], the CHM state may not be the ground state. In this section, the magnetic evaluation of Ba 2 PrVO 6 is studied by fixed spin moment (FSM) calculations within LSDA+U, and the results are shown in Figure 5.…”

“…DP Ba 2 V T O 6 (T=Nb, Mo) [19] are not HM ferromagnets within local spin density approximation (LSDA), but HM ferromagnets under LSDA+U (considering the Coulomb correlations). DP La 2 CrF eO 6 is predicted to be a HM ferrimagnet by both experiment [20] and density function theory (DFT) calculations [13]. With LSDA calculations, Lee reported DP Sr 2 CrF eO 6 to be a simple metallic ferrimagnet in Ref.…”