Electronic structure and linear optical properties of Sr $\mathsf{_{2}}$ CuO $\mathsf{_{2}}$ Cl $\mathsf{_{2}}$ studied from the first principles calculation

Abstract

First-principles calculations with the full-potential linearized augmented plane-wave (FP-LAPW) method have been performed to investigate detailed electronic and linear optical properties of Sr$_{2}$CuO$_{2}$Cl$_{2}$, which is a classical low-dimensional antiferromagnet (AFM) charge transfer ({\it CT}) insulator. Within the local-spin-density approximation (LSDA) plus the on-site Coulomb interaction $U$ (LADA+$U$) added on Cu 3d orbitals, our calculated band gap and spin moments are well consistent with the experimental and other theoretical values. The energy dispersion relation agrees well with the angle resolved photoemission measurements. Its linear optical properties are calculated within the electric-dipole approximation. The absorption spectrum is found to agree well with the experimental result.