Role of On-site and Inter-site Coulomb Interactions in KV$_3$Sb$_5$: A first-principles DFT+$U$+$V$ study
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| Format: | Preprint |
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2025
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| _version_ | 1866912569882574848 |
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| author | Reddy, Indukuru Ramesh Ghosh, Sayandeep Kim, Bongjae Kang, Chang-Jong |
| author_facet | Reddy, Indukuru Ramesh Ghosh, Sayandeep Kim, Bongjae Kang, Chang-Jong |
| contents | 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 KV$_3$Sb$_5$ 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 KV$_3$Sb$_5$. Our findings establish a detailed $U$-$V$ phase diagram for KV$_3$Sb$_5$, 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2504_17995 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Role of On-site and Inter-site Coulomb Interactions in KV$_3$Sb$_5$: A first-principles DFT+$U$+$V$ study Reddy, Indukuru Ramesh Ghosh, Sayandeep Kim, Bongjae Kang, Chang-Jong Strongly Correlated Electrons 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 KV$_3$Sb$_5$ 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 KV$_3$Sb$_5$. Our findings establish a detailed $U$-$V$ phase diagram for KV$_3$Sb$_5$, 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. |
| title | Role of On-site and Inter-site Coulomb Interactions in KV$_3$Sb$_5$: A first-principles DFT+$U$+$V$ study |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2504.17995 |