Role of on-site and intersite Coulomb interactions in : A first-principles study
Phys. Rev. B 112, 115109 – Published 3 September, 2025
DOI: https://doi.org/10.1103/fnbn-65bd
Abstract
Nonlocal Coulomb interactions play a crucial role in stabilizing distinct electronic phases in kagome materials. In this work, we systematically investigate the effects of on-site () and intersite () Coulomb interactions on the electronic structure and stability of charge-density-wave (CDW) phases in the kagome metal using density functional theory () calculations. We demonstrate that promotes the formation and stability of CDW phases, whereas suppresses these phases, highlighting a fundamental competition between local and nonlocal Coulomb interactions. By directly comparing our theoretical results with angle-resolved photoemission spectroscopy (ARPES) data, we identify realistic values of and that accurately describe the electronic band structure of . Our findings establish a detailed phase diagram for , offering valuable insights into the correlated electronic states in kagome metals and serving as a foundation for future explorations of correlation-driven phenomena in related materials.