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Study on optical and dielectric properties of CaCu 3Ti 4O 12 by first-principles calculation

Study on optical and dielectric properties of CaCu 3Ti 4O 12 by first-principles calculation,10.1016/j.mseb.2008.04.006,Materials Science and Engineer

Study on optical and dielectric properties of CaCu 3Ti 4O 12 by first-principles calculation  
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The electronic and optical properties of the high-dielectric-constant material CaCu3Ti4O12 (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 3.5eV, which is attributed to the charge-transfer transitions from O 2p to Cu 3d states. A discussion is made for the optical infrared anomalies in CCTO.
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