Magnetic, structural, and electronic properties of CrOCl with the PBE functional.

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 accurateab initiodescription is therefore essential. Previous density-functional studies have shown that DFT+calculations may erroneously favor ferromagnetic order depending on the choice of parametrization, an issue that cannot be remedied by simply adjusting the value of. Here, we demonstrate that an explicit Hubbard correction is unnecessary: the Perdew-Burke-Ernzerhof (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 may explain the apparent discrepancy between different DFT+parametrizations.