Role of On-site and Inter-site Coulomb Interactions in KV₃Sb₅: A first-principles DFT+U+V study

2025/04/25 by Reddy, Indukuru Ramesh, Ghosh, Sayandeep, Kim, Bongjae +1 · 1 citation
#FOS: Physical sciences #Strongly Correlated Electrons (cond-mat.str-el)

paper · doi:10.48550/arxiv.2504.17995

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 (U) and inter-site (V) Coulomb interactions on the electronic structure and stability of charge-density-wave (CDW) phases in the kagome metal KV₃Sb₅ using density functional theory (DFT+U+V) calculations. We demonstrate that V promotes the formation and stability of CDW phases, whereas U 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 U and V that accurately describe the electronic band structure of KV₃Sb₅. Our findings establish a detailed U-V phase diagram for KV₃Sb₅, 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.

Citations

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Cited by

• Correlation Effects on Magnetic Structure and Lattice Dynamics of LaMn₇O₁₂: A First-Principles Study

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