Electronic structure and linear optical properties of Sr2CuO2Cl2 studied from the first principles calculation
Group of Computational Condensed Matter Physics, National Laboratory of Solid State Microstructures and Dept. of Physics, Nanjing University, Nanjing 210093, PR China
Corresponding author: a email@example.com
Revised: 29 May 2003
Published online: 2 October 2003
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 Sr2CuO2Cl2, which is a classical low-dimensional antiferromagnet (AFM) charge transfer (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.
PACS: 71.15.Ap – Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.) / 74.25.Jb – Electronic structure / 74.25.Gz – Optical properties
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003