2011/11/09 by H. Y. Huang, Hsiao-Yu Huang, Nikolay A. Bogdanov +5 · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Condensed Matter Physics #Anisotropy #Chemistry #Condensed matter physics #Copper-based nanomaterials and applications #Crystallography #Cuprate #Materials science #Molecule #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Superconductivity #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.84.235125
published as Phys. Rev. B 84, 235125 (2011)
arxiv created 2011/11/09 · openalex publication_date 2011/12/19 · arxiv updated 2011/12/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
With wave-function-based electronic-structure calculations we determine the Cu d-d excitation energies in quasi-one-dimensional spin-chain and ladder copper oxides. A complete set of local excitations has been calculated for cuprates with corner-sharing (Sr2CuO3 and SrCuO2) and edge-sharing (LiVCuO4, CuGeO3, LiCu2O2, and Li2CuO2) CuO4 plaquettes, with corner-sharing CuF6 octahedra (KCuF3), for the ladder system CaCu2O3, and for multiferroic cupric oxide CuO. Our data compare well with available results of optical absorption measurements on KCuF3 and the excitation energies found by resonant inelastic x-ray scattering experiments for CuO. The ab initio results we report for the other materials should be helpful for the interpretation of future resonant inelastic x-ray scattering experiments on those highly anisotropic compounds.