a b s t r a c tThe electronic and optical properties of the high-dielectric-constant material CaCu 3 Ti 4 O 12 (CCTO) are studied using density-functional theory within the generalized gradient approximation. The calculated electronic structure shows that CCTO is of a charge-transfer character. The optical functions are calculated and the optical spectra are given where all the peaks are assigned with a remarkable absorption peak around 3.5 eV, which is attributed to the charge-transfer transitions from O 2p …
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