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Fully ab initio many-body techniques from modern quantum chemistry are employed for the study of the correlated electronic structure of Ti d1, V d2 and Cu d9 oxides, in particular, TiOCl, VOCl, and several quasi-one-dimensional spin-chain cuprates. On oxychlorides, our study shows that orbital degeneracies are lifted to a similar and significant extent in both TiOCl and VOCl, which excludes the presence of strong orbital fluctuations in the ground-state configurations of these materials. For TiOCl, the ab initio results also accurately reproduce recent RIXS (resonant inelastic x-ray scattering) experimental data [PRB 84 235146 (2011)]. A complete set of local excitations has further been computed for cuprates with corner-sharing (Sr2CuO3 and SrCuO2) and edge-sharing (LiVCuO4, CuGeO3, LiCu2O2, and Li2CuO2) CuO4 plaquettes. Those should be helpful for the correct interpretation of future RIXS experiments on such highly anisotropic compounds [PRB 84 235125 (2011)]. The work was done in collaboration with H.-Y. Huang, L. Siurakshina, P. Fulde, J. van den Brink, and L. Hozoi. |
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