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Systematic cRPA study of two-dimensional MA$_2$Z$_4$ materials: From unconventional screening to correlation-driven instabilities

Strongly Correlated Electrons 2025-10-07 v1 Materials Science

Abstract

Understanding the interplay between screening, electronic correlations, and collective excitations is essential for the design of two-dimensional quantum materials. Here, we present a comprehensive first-principles study of more than 60 MA2_2Z4_4 monolayers, encompassing semiconducting, metallic, cold-metallic, magnetic, and topological phases. Using the constrained random phase approximation (cRPA), we compute material-specific effective Coulomb interaction parameters UU, UU', and JJ, including their spatial dependence across distinct correlated subspaces defined by local coordination and crystal symmetry. In semiconducting compounds, long-range nonlocal interactions persist, revealing unconventional screening and suggesting strong excitonic effects beyond simple dielectric models. In cold-metallic systems, sizable long-range Coulomb interactions remain despite the presence of free carriers, highlighting their atypical metallic screening. Among 33-valence-electron compounds, we find Ueff>WU_{\mathrm{eff}} > W in the β2\beta_2 phase, indicating proximity to charge-density-wave or Mott instabilities. Several V- and Nb-based systems exhibit intermediate-to-strong correlation strength, with U/W>1U/W > 1 in multiple cases. Using cRPA-derived Stoner parameters, we identify magnetic instabilities in various V-, Nb-, Cr-, and Mn-based compounds. Finally, selected cold-metallic systems display plasmon dispersions that deviate from the conventional q\sqrt{q} behavior, revealing nearly non-dispersive low-energy modes. These results position MA2_2Z4_4 monolayers as a versatile platform for investigating correlation-driven instabilities and emergent collective behavior in two dimensions.

Keywords

Cite

@article{arxiv.2510.04804,
  title  = {Systematic cRPA study of two-dimensional MA$_2$Z$_4$ materials: From unconventional screening to correlation-driven instabilities},
  author = {F. Bagherpour and Y. Yekta and H. Hadipour and E. Sasioglu and A. Khademi and S. A. Jafari and I. Mertig and S. Lounis},
  journal= {arXiv preprint arXiv:2510.04804},
  year   = {2025}
}

Comments

20 pages, 5 figures, 5 tables