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

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 MA${}_2$Z${}_4$ 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 $U$, $U^{\prime }$, and $J$, 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 $U_{\mathrm{eff}}>W$ in the ${\hat{I}}_2^2$ phase, indicating proximity to charge-density-wave or Mott instabilities. Several V- and Nb-based systems exhibit intermediate-to-strong correlation strength, with $U/W>1$ 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 $\sqrt{q}$ behavior, revealing nearly non-dispersive low-energy modes. These results position MA${}_2$Z${}_4$ monolayers as a versatile platform for investigating correlation-driven instabilities and emergent collective behavior in two dimensions.

20 pages, 5 figures, 5 tables