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We present results of ab initio calculations for d-d transitions, which arise in the midinfrared spectrum of undoped cuprate compounds. It has been suggested that these transitions arise at energies as low as 0.4 eV in La 2 CuO 4 and Sr 2 CuO 2 Cl 2 . We study the differences in d-d transition energies in a series of cuprates that contains compounds in which the Cu ions are sixfold, fivefold, or fourfold coordinated. Furthermore, we analyze the dependence of the 3 d x 2 - y 2 → 3 d z 2 excitation energy on the ratio of the in-plane and apex copper—ligand distances in the model system CuO. Our cluster calculations do not support the assignment of the 0.4–1-eV band to phonon and magnon sidebands of a d-d transition. On the other hand, we confirm the interpretation of the peak around 1.7 eV observed in CuGeO 3 as arising from d-d transitions.
Physical Review B – American Physical Society (APS)
Published: Jul 1, 2000
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