Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d(9) correlated materials

作者：Huang Hsiao Yu^*; Bogdanov Nikolay A; Siurakshina Liudmila; Fulde Peter; van den Brink Jeroen; Hozoi Liviu

来源：Physical Review B, 2011, 84(23): 235125.

DOI：10.1103/PhysRevB.84.235125

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.

• 出版日期2011-12-19
• 单位清华大学