Monolayer TiSe2 exhibits a low-temperature phase transition whose underlying mechanism has attracted increasing attention. Moreover, reproducing the experimentally observed band structure in the normal phase has posed a significant challenge for first-principles studies. To address these issues, several approaches beyond standard density functional theory have recently been explored Pashov et al., npj Comput. Mater. 11, 152 (2025). In this work, we highlight the role of coordination interactions in TiSe2. By applying principles of coordination chemistry, we propose a unified framework that accounts for both its phase transition and its unusual band structure. These insights provide a broader and more cohesive understanding of structural transitions in transition-metal dichalcogenides.
Yang et al. (Mon,) studied this question.