Intersite Coulomb interactions in edge-shared CuO2 chains: Optics and EELS
✍ Scribed by S.-L. Drechsler; J. Málek; R.O. Kuzian; S. Nishimoto; U. Nitzsche; W.E.A. Lorenz; R. Klingeler; B. Büchner; M. Knupfer
- Book ID
- 104084205
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 447 KB
- Volume
- 470
- Category
- Article
- ISSN
- 0921-4534
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✦ Synopsis
We report calculations of the temperature dependent optical conductivity r(x, T) and the loss function P = ÀIm[1/e(x, T)] for edge-shared CuO 2 chains using the exact diagonalization technique. To describe available experimental data for Li 2 CuO 2 we have taken into account the intersite Coulomb interaction (ICI) V pd = 0.65 eV and an enhanced ferromagnetic (FM) exchange K pd = 81 meV within a five-band extended Cu3dO2p Hubbard model (FBHM) for open Cu n O 2n+2 clusters (n 6 5, 6). The Hamiltonian parameters were refined to describe O 1s XAS data and the in-chain exchange integrals J 1 and J 2 as derived from recent inelasting neutron scattering data being in accord with L(S)DA + U predictions.