Magnetic, Structural, and Electronic Properties of CrOCl with the PBE Functional

Abstract

CrOCl is a van der Waals-layered insulator with an antiferromagnetic ground state, making it a promising platform for exfoliation and the exploration of low-dimensional magnetism. An accurate ab initio description is therefore essential. Previous density-functional studies have shown that DFT+$U$ calculations may erroneously favor ferromagnetic order depending on the choice of parametrization, an issue that cannot be remedied by simply adjusting the value of $U$. Here, we demonstrate that an explicit Hubbard correction is unnecessary: the PBE functional correctly reproduces the AFM ground state while simultaneously improving the description of structural properties. Moreover, PBE provides a reliable account of the electronic structure. These findings clarify the role of correlation effects in CrOCl and identify PBE as a robust starting point for future ab initio studies of CrOCl-based materials.