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• W2751978404 abstract "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 $p_{xy}$-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 (c) the quasi-1D spin excitation in the Fe chains. The experimental manifestations of these properties are discussed." @default.
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• W2751978404 date "2017-12-21" @default.
• W2751978404 modified "2023-09-28" @default.
• W2751978404 title "Electronic and spin dynamics in the insulating iron pnictideNaFe0.5Cu0.5As" @default.
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• W2751978404 doi "https://doi.org/10.1103/physrevb.96.245128" @default.
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