Electronic and spin dynamics in the insulating iron pnictide NaFe$_{0.5}$Cu$_{0.5}$As

NaFe $_{0.5}$ Cu $_{0.5}$ As represents a rare exception in the metallic iron pnictide family, in which a small insulating gap is opened. Based on first-principles study, we provide a comprehensive theoretical characterization of this insulating compound. The Fe $^{3 +}$ spin degree of freedom is quantified as a quasi-1D $S = \frac{5}{2}$ Heisenberg model. The itinerant As hole state is downfolded to a $p_{x y}$ -orbital hopping model on a square lattice. A unique orbital-dependent Hund’s coupling between the spin and the hole is revealed. Several important material properties are analyzed, including (a) factors affecting the small $p - d$ charge-transfer gap; (b) role of the extra interchain Fe; and © the quasi-1D spin excitation in the Fe chains. The experimental manifestations of these properties are discussed.

Electronic and spin dynamics in the insulating iron pnictide NaFe $_{0.5}$ Cu $_{0.5}$ As

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Electronic and spin dynamics in the insulating iron pnictide NaFe $_{0.5}$ Cu $_{0.5}$ As

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Electronic and spin dynamics in the insulating iron pnictide NaFe0.50.5​Cu0.50.5​As

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Electronic and spin dynamics in the insulating iron pnictide NaFe0.50.5​Cu0.50.5​As

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Electronic and spin dynamics in the insulating iron pnictide NaFe $_{0.5}$ Cu $_{0.5}$ As

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Electronic and spin dynamics in the insulating iron pnictide NaFe $_{0.5}$ Cu $_{0.5}$ As

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