Electronic Structure and Linear Optical Properties of Sr$_{2}$CuO$_{2}$Cl$_{2}$ Studied from the First Principles Calculation

TL;DR

This study uses first-principles calculations to analyze the electronic structure and optical properties of Sr$_{2}$CuO$_{2}$Cl$_{2}$, a low-dimensional antiferromagnetic insulator, showing good agreement with experimental data.

Contribution

It provides detailed first-principles insights into the electronic and optical properties of Sr$_{2}$CuO$_{2}$Cl$_{2}$, including band gap and optical spectra, using the FP-LAPW method with LSDA+U.

Findings

Calculated band gap matches experimental values

Optical absorption spectrum agrees with experiments

Energy dispersion aligns with photoemission data

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.