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Abstract: First-principles calculations and a tight-binding analysis predict that theiron-pnictide BaCrFeAs2 is a promising candidate for half-metallic materialwith fully-compensated magnetization. The transition-metal ions Cr and Feprefer the three-dimensional intervening lattice, which yields theantiferromagnetic order of spin orientations. Due to the difference between Crand Fe in the electronegativity, a band gap is opened at the Fermi level in thespin channel in which Fe provides the majority carriers. The selectivehybridization between 3d orbitals of Cr and As:4p states due to the peculiarlattice structure of the iron-pnictide is shown to be crucial for the novelproperties.



Author: Shu-Jun Hu, Xiao Hu

Source: https://arxiv.org/







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