The electronic and magnetic structure of CrPS4, a 2D magnetic semiconductor is examined by employing the SCAN meta-GGA density functional. We find the resulting magnetic moment and band gap are in excellent agreement with experiment. From the bulk magnetic configurations, we confirm the experimentally observed A-type antiferromagnetic (A-AFM) ordered ground state with a magnetic moment of 2.78 μB per chromium atom and band gap of 1.34 eV. To gain insight into the evolution of the ground state with layers, the total energy of each magnetic configuration is calculated for a variety of thicknesses. Monolayer CrPS4 is predicted to be a ferromagnetic insulator with a band gap of 1.37 eV, and A-AFM for bilayer and trilayer, with band gaps of 1.35 eV and 1.30 eV, respectively. The electronic structure is reported for the single, two, three layer and bulk CrPS4. Finally, we explore the optical properties of the 2D structure and report the dielectric tensor components and Kerr parameters for the monolayer.
@article{arxiv.2301.10291,
title = {Parameter free treatment of a layered correlated van der Waals magnet: CrPS$_{4}$},
author = {A. R. Alcantara and C. Lane and J. T. Haraldsen and R . M. Tutchton},
journal= {arXiv preprint arXiv:2301.10291},
year = {2024}
}