Abstract
A percolation model is proposed to explain the metal-insulator transition (MIT) in the pyrite-structured nickel dichalcogenide NiS\(_{2-x}\)Se\(_x\). In our model, we assume that a NiX\(_6\) octahedron (X=S or Se) connected with Se-Se dimers to another is conductive while one with S-Se/Se-S dimers is probabilistically conductive and one with S-S dimers is insulating. Then, the insulator-to-metal phase transition occurs at a percolation threshold of the conductive dimers network. We have performed a Monte-Carlo simulation to obtain the appropriate condition to explain the critical Se concentration \(x_c\simeq \)0.55 in the MIT. The simulation result indicates that S-Se/Se-S dimers are conductive with a probability of 0.33. The physical meaning of our toy model is discussed with respect to the electronic structure of this system.
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Acknowledgements
This work was supported by the National Research Foundation (NRF) of Korea grant funded by the Korean Government (Grant No. 2019R111A3A01058188). HJN thanks S. Youn for helpful discussions about the Raman spectra analysis.
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Noh, HJ. A percolation model for the metal-insulator transition in pyrite Ni(S,Se)\(_2\). J. Korean Phys. Soc. 78, 1191–1195 (2021). https://doi.org/10.1007/s40042-021-00165-4
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DOI: https://doi.org/10.1007/s40042-021-00165-4