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cond-mat.str-el2011★ 32 cited
Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d9 correlated materials
Hsiao-Yu Huang, Nikolay A. Bogdanov, Liudmila Siurakshina +3
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 o…
cond-mat.str-el2011★ 12 cited
Ab initio computation of d-d excitation energies in low-dimensional Ti and V oxychlorides
Nikolay A. Bogdanov, Jeroen van den Brink, Liviu Hozoi
Using a quantum chemical cluster-in-solid computational scheme, we calculate the local d-d excitation energies for two strongly correlated Mott insulators, the oxychlorides TiOCl a…