Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d9 correlated materials

Details Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d9 correlated materials Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d9 correlated materials

2011-11-09

arxiv.org/abs/1111.2231v1

Phys. Rev. B 84, 235125 (2011)

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

10.1103/PhysRevB.84.235125

With wavefunction-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.

Affiliated with

Also associated with

No associations

Rating

Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d9 correlated materials does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d9 correlated materials, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d9 correlated materials will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-42880