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.

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References in corpus (7)

• Spin density wave anomaly at 140 K in the ternary iron arsenide BaFe2As2
• Magnetic order in BaFe2As2, the parent compound of the FeAs based superconductors in a new structural family
• Pressure induced superconductivity in CaFe${}_2$As${}_2$
• Electronic Structure and Doping in BaFe${}_2$As${}_2$ and LiFeAs: Density Functional Calculations
• Ab-initio design of half-metallic fully-compensated ferrimagnets: the case of Cr${}_2$MnZ (Z= P, As, Sb, Bi) compounds
• Half-metallic diluted antiferromagnetic semiconductors
• Robust half-metallic antiferromagnets La$A$VOsO${}_6$ and La$A$Mo$Y$O${}_6$ ($A$ = Ca, Sr, Ba; $Y$ = Re, Tc) from first-principles calculations