Half-metallic Antiferromagnet BaCrFeAs2

Details Half-metallic Antiferromagnet BaCrFeAs2 Half-metallic Antiferromagnet BaCrFeAs2

2010-02-10

arxiv.org/abs/1002.2018v2

J. Phys. Chem. C 114, 11614 (2010)

Physics

Condensed Matter

Materials Science

added references

Scientific paper

10.1021/jp103328g

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.

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