Half-metallic Antiferromagnet BaCrFeAs2

Abstract

First-principles calculations and a tight-binding analysis predict that the iron-pnictide BaCrFeAs2 is a promising candidate for half-metallic material with fully-compensated magnetization. The transition-metal ions Cr and Fe prefer the three-dimensional intervening lattice, which yields the antiferromagnetic order of spin orientations. Due to the difference between Cr and Fe in the electronegativity, a band gap is opened at the Fermi level in the spin channel in which Fe provides the majority carriers. The selective hybridization between 3d orbitals of Cr and As:4p states due to the peculiar lattice structure of the iron-pnictide is shown to be crucial for the novel properties.

added references

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• Half Metal Transition Driven by Doping Effects in Osmium Double Perovskite
• Half-metallic Ferrimagnetism Driven by Coulomb Enhanced Spin-Orbit Coupling in PdCrO3
• Evaluation of Compensated Magnetism in La${}_2$VCuO${}_6$: Exploration of Charge States
• High resolution x-ray scattering studies of structural phase transitions in Cr-doped BaFe2As2
• Suppression of ferromagnetism governed by a critical lattice parameter in CeTiGe$\_3$ with hydrostatic pressure or V substitution
• Matter with apparent and hidden spin physics