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We study the effects of electron-electron interactions and hole doping on theelectronic structure of Cu-doped NaFeAs using the density functional theoryplus dynamical mean-field theory (DFT+DMFT) method. In particular, we employ aneffective multi-orbital Hubbard model with a realistic bandstructure of NaFeAsin which Cu-doping was modeled within a rigid band approximation and computethe evolution of the spectral properties, orbital-dependent electronic massrenormalizations, and magnetic properties of NaFeAs upon doping with Cu. Inaddition, we perform fully charge self-consistent DFT+DMFT calculations for thelong-range antiferromagnetically ordered Na(Fe,Cu)As with Cu $x=0.5$ with areal-space ordering of Fe and Cu ions. Our results reveal a crucial importanceof strong electron-electron correlations and local potential difference betweenthe Cu and Fe ions for understanding the \textbf{k}-resolved spectra ofNa(Fe,Cu)As. Upon Cu-doping, we observe a strong orbital-dependent localizationof the Fe $3d$ states accompanied by a large renormalization of the Fe $xy$ and$xz$/$yz$ orbitals. Na(Fe,Cu)As exhibits bad metal behavior associated with acoherence-to-incoherence crossover of the Fe $3d$ electronic states and localmoments formation near a Mott metal-insulator transition (MIT). For heavilydoped NaFeAs with Cu $x \sim 0.5$ we obtain a Mott insulator with a band gap of$\sim$0.3 eV characterized by divergence of the quasiparticle effective mass ofthe Fe $xy$ states. In contrast to this, the quasiparticle weights of the Fe$xz$/$yz$ and $e_g$ states remain finite at the MIT. The MIT occurs via anorbital-selective Mott phase to appear at Cu $x\simeq0.375$ with the Fe $xy$states being Mott localized. We propose the possible importance of Fe/Cudisorder to explain the magnetic properties of Cu-doped NaFeAs.

Orbital-selective coherence-incoherence crossover and metal-insulator transition in Cu-doped NaFeAs