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pp. 173-186
S&M4293 Research paper https://doi.org/10.18494/SAM6007 Published: January 16, 2026 First-principles Simulation of Topological Edge States in Mo2HfC2O2 Nanoribbons [PDF] Daryl Hong and Koichi Nakamura (Received November 7, 2025; Accepted December 10, 2025) Keywords: MXene, topological materials, first-principles calculations, tight-binding model, nanoribbon
By constructing a multi-orbital tight-binding model using a minimal basis of maximally localized Wannier functions (MLWFs) generated from first-principles electronic band structures, we obtained the electronic band structures of semi-infinite Mo2HfC2O2 nanoribbons with a width on the order of 10 nm with minimal computational cost. In this study, we devised Mo2HfC2O2 nanoribbon models, where their edge-termination structures are precisely symmetric, and our results have highlighted that variations in edge terminations of the nanoribbon models significantly alter their band structures. In particular, we successfully demonstrated that the energy bands of our models are degenerate at all reciprocal lattice space coordinates along the longitudinal direction of the nanoribbons within the first Brillouin zone, and that the opposite sign of the crystal momentum is accurately reflected in the wave function coefficients of MLWFs. This proves the effectiveness and usefulness of the tight-binding approximation using MLWFs for describing the electronic states of wide nanoribbons.
Corresponding author: Daryl Hong![]() ![]() This work is licensed under a Creative Commons Attribution 4.0 International License. Cite this article Daryl Hong and Koichi Nakamura, First-principles Simulation of Topological Edge States in Mo2HfC2O2 Nanoribbons , Sens. Mater., Vol. 38, No. 1, 2026, p. 173-186. |