Effect of Coulomb Interactions on the Electronic and Magnetic Properties of Two-Dimensional CrSiTe$_3$ and CrGeTe$_3$ Materials (1807.10686v1)

Abstract: We investigate the electronic and magnetic structures of two-dimensional transition metal tri-chalcogenide CrSiTe${3}$ and CrGeTe${3}$ materials by carrying out first-principles calculations. The single-layer CrSiTe$3$ and CrGeTe$_3$ are found to be a ferromagnetic insulator, where the presence of the strong $dp\sigma$-hybridization of Cr $e{\mathrm{g}}$-Te $p$ plays a crucial role for the ferromagnetic coupling between Cr ions. We observe that the bandgaps and the interlayer magnetic order vary notably depending on the magnitude of on-site Coulomb interaction $U$ for Cr $d$ electrons. The bandgaps are formed between the Cr $e_{\mathrm{g}}$ conduction bands and the Te $p$ valence bands for both CrSiTe$_3$ and CrGeTe$_3$ in the majority-spin channel. The dominant Te $p$ antibonding character in the valence bands just below the Fermi level is related to the decrease of the bandgap for the increase of $U$. We elucidate the energy band diagram, which may serve to understand the electronic and magnetic properties of the $ABX_3$-type transition metal tri-chalcogenides in general.