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Influence of bismuth substitution on calcium site in CaCu3Ti4O12 has been investigated. Compositions of Ca1-3/2xBixCu3Ti4O12 (x = 0, 0.05, 0.10, 0.15 and 0.20) were fabricated by solid-state sintering method. Crystal structure is remained cubic. X-ray diffraction indicates the presence of secondary phase of CuO in CCTO ceramics. Bismuth doping restrains the formation of CuO phase apparently. The grain size of CaCu3Ti4O12 ceramics was greatly decreased by Bi3+ doping, resulting from the ability of bismuth to inhibit the grain growth. The dielectric and electric properties of CCTO ceramics were found to be influenced by bismuth doping. The fitting results of the complex impedance spectra showed an increase of the resistance of grain and grain boundary by bismuth substitution. Ca0.70Bi0.20Cu3Ti4O12 showed the highest dielectric constant in the low frequency range. A modest composition such as Ca0.85Bi0.10Cu3Ti4O12 expressed the optimized dielectric properties of higher dielectric constant (1.3 × 104) and lower dielectric loss (0.06) than pure CCTO. The low and high temperature dielectric loss spectra demonstrate the interfacial polarization of the initial and secondary oxygen ionization, relating with the grain and grain boundary (the electrode contact for Ca0.70Bi0.20Cu3Ti4O12) respectively.

Ca 1−3 x /2 Bi x Cu 3 Ti 4 O 12 ( x = 0.0–0.3) ceramics were prepared by the conventional solid-state reaction method. X-ray powder diffraction analysis confirmed the formation of cubic CCTO phase except for subtle peaks of CuO. SEM micrographs suggested that the morphologies of doped CCTO ceramics had been sheet-like for high Bi-doping amount, and the dominant grain size decreasing could be seen for the small content of Bi-doping CCTO. Dielectric properties of pure and doped CCTO were investigated in a broad temperature range of 20–420 K. The results showed that bismuth doping could decrease the dielectric loss but suppress the dielectric temperature stability at the same time. Bi doped CCTO ceramics presented different relaxation properties. As to pure CCTO and BCCTO ( x = 0.3) only one MW relaxation (Relaxation I) could be found, which moves to higher frequency with temperature increasing. However, two relaxation processes (Relaxation I and II) appear for BCCTO ( x = 0.1–0.2). By means of complex impedance spectra analysis and Arrhenius fitting, we successfully separated the different conductive segments and explained the mechanisms of the two relaxation processes. Relaxation I appeared at low temperature could be attributed to the V O doping energies inside CCTO grains which did not showed significant changing of activation energy after bismuth doping. For Relaxation II at higher temperature than Relaxation I, with activation energy obviously depending on the Bi-ion concentration, may be related with the V O point defects at the grain boundaries.

We systemically studied the OH-terminated diamond (0 0 1) surfaces by first-principles calculations. A set of network structures are investigated, two of them are found to be energetically favored over a recently proposed anti-parallel configuration [S.J. Sque, R. Jones, P.B. Briddon, Phys. Rev. B 73 (2006) 085313]. The transition paths and barriers between the anti-parallel configuration and the network structures are calculated. Furthermore, using ab initio molecular dynamics, a scissor mode of pseudo-water molecules in vibrational spectra was found, which is in well agreement with available experiments.

Ca[Formula: see text]Bi[Formula: see text]Cu3Ti4O[Formula: see text] ([Formula: see text] = 0.0, 0.1, 0.2 and 0.3; BCCTO) ceramics were prepared by traditional solid-state sintering method. All samples had pure cubic perovskite-like structure. A drastic grain size reduction was observed with bismuth doping. Dielectric spectra showed two obvious relaxation steps corresponding to two series of peaks in the imaginary part of electric modulus spectra and dielectric loss spectra too. Activation energy fitting by electric modulus spectra reflected different conducting segments in BCCTO ceramics of grains and oxygen vacancies below room temperature. Normalized capacitance dependent of extra bias showed different voltage–capacitance coefficients at special frequencies that suggested multirelaxation mechanisms related with grain and oxygen vacancy. A positive capacitance curvature implies dipolar relaxations in CCTO grains. Whereas a negative curvature suggests oxygen-related relaxations at the interface.