Singlet Polaron Theory of Low-Energy Optical Excitations in ${\mathrm{NiPS}}_{3}$

Author(s): I. J. Hamad, C. S. Helman, L. O. Manuel, A. E. Feiguin, and A. A. Aligia

We develop a theory that explains the low-energy optical excitations near 1.5 eV observed by optical experiments in NiPS3. Using ab initio methods, we construct a two-band Hubbard model for two effective Ni orbitals. The dominant effective hopping corresponds to third-nearest neighbors. This model e…

[Phys. Rev. Lett. 133, 146502] Published Mon Sep 30, 2024

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